(3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C27H44O8 — CID 162892687

IUPAC(3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@](O)(CO)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O8/c1-22(32,15-28)9-8-20(30)25(4,33)19-7-12-26(34)18-13-21(31)27(35)14-16(29)5-10-23(27,2)17(18)6-11-24(19,26)3/h13,16-17,19-20,28-30,32-35H,5-12,14-15H2,1-4H3/t16-,17-,19-,20-,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyNCBZRFQCNAVKEM-MVZHVSFDSA-N
MW496.64 g/mol
LogP0.97
Rot. Bonds6

About (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

(3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 162892687) has the molecular formula C27H44O8 and a molecular weight of 496.64 g/mol. Its IUPAC name is (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID162892687
Molecular FormulaC27H44O8
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Name(3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@](O)(CO)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O8/c1-22(32,15-28)9-8-20(30)25(4,33)19-7-12-26(34)18-13-21(31)27(35)14-16(29)5-10-23(27,2)17(18)6-11-24(19,26)3/h13,16-17,19-20,28-30,32-35H,5-12,14-15H2,1-4H3/t16-,17-,19-,20-,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyNCBZRFQCNAVKEM-MVZHVSFDSA-N
XLogP0.97
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 50.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6S)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 162892686
3,5,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 162892685
(2R,3S,5S,9R,10R,13R,14S,17R)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 40884439
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 170325735
(3R,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162998800
(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10457883
(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 5316997
(10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 139291981
(14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 70679502
(2S,3S,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 51690439
(2S,3R,5R,9R,10R,13R,14R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162880587
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14442974

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 162892687) is (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is C[C@](O)(CO)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is NCBZRFQCNAVKEM-MVZHVSFDSA-N. The full InChI is InChI=1S/C27H44O8/c1-22(32,15-28)9-8-20(30)25(4,33)19-7-12-26(34)18-13-21(31)27(35)14-16(29)5-10-23(27,2)17(18)6-11-24(19,26)3/h13,16-17,19-20,28-30,32-35H,5-12,14-15H2,1-4H3/t16-,17-,19-,20-,22+,23+,24+,25+,26+,27+/m0/s1.
What are the key properties of (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
(3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 496.64 g/mol, XLogP of 0.97, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162892687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).