(3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C26H36O3 — CID 56955308

IUPAC(3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](O)C[C@@H]1C[C@H](OCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H36O3/c1-25-12-10-19(27)14-18(25)15-22(29-16-17-6-4-3-5-7-17)24-20-8-9-23(28)26(20,2)13-11-21(24)25/h3-7,18-22,24,27H,8-16H2,1-2H3/t18-,19-,20+,21+,22+,24+,25+,26+/m1/s1
InChIKeyAFGHGMSGGLOHOQ-UBSBNALLSA-N
MW396.57 g/mol
LogP5.15
Rot. Bonds3

About (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 56955308) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID56955308
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](O)C[C@@H]1C[C@H](OCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H36O3/c1-25-12-10-19(27)14-18(25)15-22(29-16-17-6-4-3-5-7-17)24-20-8-9-23(28)26(20,2)13-11-21(24)25/h3-7,18-22,24,27H,8-16H2,1-2H3/t18-,19-,20+,21+,22+,24+,25+,26+/m1/s1
InChIKeyAFGHGMSGGLOHOQ-UBSBNALLSA-N
XLogP5.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 56955308) is (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H](O)C[C@@H]1C[C@H](OCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is AFGHGMSGGLOHOQ-UBSBNALLSA-N. The full InChI is InChI=1S/C26H36O3/c1-25-12-10-19(27)14-18(25)15-22(29-16-17-6-4-3-5-7-17)24-20-8-9-23(28)26(20,2)13-11-21(24)25/h3-7,18-22,24,27H,8-16H2,1-2H3/t18-,19-,20+,21+,22+,24+,25+,26+/m1/s1.
What are the key properties of (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 396.57 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 56955308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).