AG00G2SD

77-59-8 | (3β,5α,22β,25S)-Spirosolan-3-ol

AG00G2SD

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CAS Number	77-59-8
Catalog Number	AG00G2SD(AGN-PC-0UBY5I)
Chemical Name	(3β,5α,22β,25S)-Spirosolan-3-ol
EC Number	201-040-3
IUPAC Name	(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
InChI	InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChI Key	XYNPYHXGMWJBLV-VXPJTDKGSA-N
MDL Number	MFCD00075644
Molecular Formula	C27H45NO2
Molecular Weight	415.6517
SMILES	C[C@@H]1[C@@]2(O[C@@]3([C@]1([C@]4(C)[C@@](C3)([C@]5([C@](CC4)([C@]6(C)[C@@](CC5)(C[C@@H](O)CC6)[H])[H])[H])[H])[H])[H])CC[C@H](C)CN2
UNII	2B73S48786
Synonyms	5 alpha,20 beta(F),22 alpha(F),25 beta(F),27- azaspirostan-3 beta-ol, tomatidine, tomatidine, (3beta,5alpha,22alpha,25R)-isomer, Tomatidine, Tomatidin, 77-59-8, UNII-2B73S48786, (3beta,5alpha,22beta,25S)-Spirosolan-3-ol, EINECS 201-040-3, NSC 27592, NSC 226903, CHEBI:9629, 5alpha-Tomatidan-3beta-ol, (22S,25S)-5alpha-spirosolan-3beta-ol, 2B73S48786, Spirosolan-3-ol, (3beta,5alpha,22beta,25S)-, SMR001233234, 5alpha-Tomatidan-3beta-ol (8CI), SR-05000002324, (3beta,5alpha,25S)-spirosolan-3-ol, Prestwick_473, Prestwick3_000573, BSPBio_000386, MLS002153880, MLS002222215, SCHEMBL335093, AC1L23J5, BPBio1_000426, CHEMBL2165711, DTXSID0037102, HMS2096D08, HY-N2149, ZINC8143640, 8282AH, MFCD00075644, CCG-208279, CS-5821, SMP1_000126, NCGC00179576-01, LS-184563, C10826, SR-05000002324-3, 5alpha-tomatidan-3-beta-ol, C27H45NO2, CID65576, C27-H45-N-O2, ACN-047749, tomatidine, (3beta,5alpha,22alpha,25R)-isomer, (3-beta,5-alpha,22-beta,25S)-Spirosolan-3-ol, C003677, (3 beta,5 alpha,22 beta, 25S)-spirosolan-3-ol, 5 alpha,20 beta(F),22 alpha(F),25 beta(F),27- azaspirostan-3 beta-ol,

Complexity	696
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	12
Defined Bond Stereocenter Count	0
Exact Mass	415.345g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	415.662g/mol
Monoisotopic Mass	415.345g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	41.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number