AG0039BK

473-98-3 | Lup-20(29)-ene-3b,28-diol

AG0039BK

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CAS Number	473-98-3
Catalog Number	AG0039BK(AGN-PC-0RV5VA)
Chemical Name	Lup-20(29)-ene-3b,28-diol
EC Number	207-475-5
IUPAC Name	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
InChI	InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChI Key	FVWJYYTZTCVBKE-ROUWMTJPSA-N
MDL Number	MFCD00016802
Molecular Formula	C30H50O2
Molecular Weight	442.7168
NSC Number	692218
SMILES	CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@@]4([H])[C@]5([H])[C@H](C(C)=C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
UNII	6W70HN7X7O
Synonyms	betulin, betulinol, lup-20(29)-en-3 alpha, 28,30-triol, lup-20(29)-ene-3alpha,28-diol, Betulin, 473-98-3, Betulinol, Betuline, Trochol, Betulol, Lup-20(29)-ene-3b,28-diol, Lup-20(29)-ene-3beta,28-diol, Betulinic alcohol, UNII-6W70HN7X7O, C30H50O2, NSC 4644, EINECS 207-475-5, Lup-20(30)-ene-3beta,28-diol, AI3-62999, 6W70HN7X7O, CHEBI:3086, Lup-20(29)-ene-3,28-diol, (3beta)-, MFCD00016802, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol, lup-20(29)-ene-3 beta,28-diol, (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol, SR-05000002167, NSC4644, NSC-4644, NSC692218, (3beta)-lup-20(29)-ene-3,28-diol, Betulin, 23, Betulin, >=98%, Prestwick3_000990, AC1L2HV4, Betulin, analytical standard, BSPBio_001059, ARONIS24303, CHEMBL23236, SCHEMBL131739, BPBio1_001165, MEGxp0_001726, ACon1_000091, BDBM23207, FVWJYYTZTCVBKE-ROUWMTJPSA-N, HMS2098E21, HY-N0083, ZINC3978650, SBB080743, Lup-20(29)-ene-3 ,28-diol, AKOS005267212, Lup-20(29)-ene-3beta, 28-diol, ACN-035289, AN-8466, API0001703, CCG-208619, CS-6156, GS-3254, LMPR0106140005, NSC-692218, RL03767, NCGC00168803-01, NCGC00168803-02, NCGC00168803-04, AJ-47572, AK-72923, BR-72923, CC-24647, LS-88195, SC-47257, AX8001985, ST2413202, AB00513988, B0803, N1290, V0184, (3.beta.)-Lup-20(29)-ene-3,28-diol, C08618, Lup-20(29)-ene-3,28-diol, (3-beta)-, S-1793, 473B983, C-22391, Q-100501, SR-05000002167-2, SR-05000002167-3, BRD-K64874225-001-01-3, NCGC00168803-04_C30H50O2_Lup-20(29)-ene-3,28-diol, (3beta)-, (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]henicosan-17-ol, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3 a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-e, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol, (5S,17S,1R,2R,8R,9R,10R,13R,14R,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethy l-8-(1-methylvinyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicosan-17-ol, Triterpenoid, D05KJY, Betulin, 98% - 1G 1g, CID72326, Lup-20(29)-ene-3,28-diol, lup-20(29)-ene-3alpha,28-diol, lup-20(30)-ene-3-beta,28-diol, C30-H50-O2, (3-beta)-Lup-20(29)-ene-3,28-diol, lup-20(29)-en-3 alpha, 28,30-triol, C002503,

Complexity	786
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	442.381g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	442.728g/mol
Monoisotopic Mass	442.381g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	8.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number