AG007UIR

17673-25-5 | 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one,1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-

AG007UIR

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CAS Number	17673-25-5
Catalog Number	AG007UIR(AGN-PC-0QB0N6)
Chemical Name	5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one,1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-
IUPAC Name	(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
InChI	InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1
InChI Key	QGVLYPPODPLXMB-UBTYZVCOSA-N
MDL Number	MFCD00065450
Molecular Formula	C20H28O6
Molecular Weight	364.4327
SMILES	O[C@]1([C@@H](C1(C)C)[C@@]([H])([C@@]([C@@]([H])([C@@]2(C3)O)C=C(C2=O)C)([C@@H]4C)O)C=C3CO)[C@@H]4O
UN Number	2811
UNII	XUZ76S9127
Synonyms	4-alpha-phorbol, 4alpha-phorbol, beta-phorbol, isophorbol, phorbol, phorbol, (1aR-(1aalpha,1bbeta,4aalpha,7aalpha,7balpha,8alpha,9beta,9bbeta))-isomer, PHORBOL, 17673-25-5, UNII-XUZ76S9127, CHEBI:8116, 4beta-Phorbol, 4-beta-Phorbol, XUZ76S9127, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one, 4,9,12-beta,13,20-Pentahydroxy-1,6-tigliadien-3-on, CCRIS 694, 4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on, 4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one, HSDB 4328, 4|A-Phorbol, 4-.beta.-Phorbol, NSC 154778, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9-beta,9a-alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-, 1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,6,8-tetramethyl-, (1aR-(1aalpha,1beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9a alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-, (+)-, (+)-phorbol, 4.b.-Phorbol, tetrahydroxy-(hydroxymethyl)-tetramethyl-[?]one, SCHEMBL14937, 4|A,9|A,12|A,13|A,20-pentahydroxytiglia-1,6-dien-3-one, AC1L9C75, CHEMBL124518, DTXSID2021155, QGVLYPPODPLXMB-UBTYZVCOSA-N, ZX-AFC000543, 26241-63-4, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-, HY-N2147, ZINC4097928, MFCD00065450, AKOS024418764, CS-6052, LMPR0104330001, SMP2_000151, CC-33744, FT-0637581, 1054-EP2272817A1, 1054-EP2272826A1, 1054-EP2284160A1, C09155, C-25201, SR-05000002211, J-011221, SR-05000002211-2, Isophorbol, 4alpha-Phorbol, CID442070, NSC154778, C20-H28-O6, 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-, 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, [1aR-(1a.alpha.,1b.beta.,4a.beta.,7a.alpha.,7b.alpha.,8.alpha.,9.beta.,9a.alpha.)]-, 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a.alpha.,1b.beta.,4,4a,7a.alpha.,7b,8,9,9a-decahydro-4a.beta.,7b.alpha.,9.beta.,9a.alpha.-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8.alpha.-tetramethyl-, ()-, 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a.beta.,1b.alpha.,4,4a,7a.beta.,7b,8,9,9a-decahydro-4a.alpha.,7b.alpha.,9.beta.,9a.alpha.-tetrahydroxy-3-(hydroxymethyl)-1,1,ster, TPA,

Complexity	753
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	364.189g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	364.438g/mol
Monoisotopic Mass	364.189g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	118A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H315-H319
Packing Group	Ⅱ
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code	UN 3462

Certificate of Analysis

Lot Number