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137571-30-3 | Stigmastan-15-one, 22,29-epoxy-3,4,6,7,29-pentahydroxy-, (3α,4β,5α,6α,7β,14β,22R)-
CAS No: 137571-30-3 Catalog No: AG0013KD MDL No:
Product Description
Catalog Number:
AG0013KD
Chemical Name:
Stigmastan-15-one, 22,29-epoxy-3,4,6,7,29-pentahydroxy-, (3α,4β,5α,6α,7β,14β,22R)-
CAS Number:
137571-30-3
Molecular Formula:
C29H48O7
Molecular Weight:
508.6872
IUPAC Name:
(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
InChI:
InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16-,17+,18+,20+,21?,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1
InChI Key:
IRHVLQMEQPABHG-QUZWXNHXSA-N
SMILES:
OC1O[C@H](C[C@@H](C1)C(C)C)[C@H]([C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]([C@@H]2O)O)O)C
Properties
Complexity:
848
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
14
Defined Bond Stereocenter Count:
0
Exact Mass:
508.34g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
508.696g/mol
Monoisotopic Mass:
508.34g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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