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93368-83-3 | (3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R)-7-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
CAS No: 93368-83-3 Catalog No: AG006G81 MDL No:
Product Description
Catalog Number:
AG006G81
Chemical Name:
(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R)-7-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
CAS Number:
93368-83-3
Molecular Formula:
C27H48O6
Molecular Weight:
468.6664
IUPAC Name:
(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
InChI:
InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-23(31)24(32)22-18-12-20(30)27(33)13-17(29)8-11-26(27,4)19(18)9-10-25(21,22)3/h15-24,28-33H,5-14H2,1-4H3/t15?,16-,17+,18-,19+,20-,21+,22-,23-,24-,25-,26-,27+/m1/s1
InChI Key:
CLNZRUHMYVMUAU-COACWXPYSA-N
SMILES:
OCC(CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)O)C)C
Properties
Complexity:
702
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
12
Defined Bond Stereocenter Count:
0
Exact Mass:
468.345g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
468.675g/mol
Monoisotopic Mass:
468.345g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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