(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C19H28O4 — CID 68916269

IUPAC(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1C(O)C[C@@H]1[C@H]2C(O)C[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H28O4/c1-18-6-5-10(20)7-13(18)14(21)8-11-12-3-4-16(23)19(12,2)9-15(22)17(11)18/h7,11-12,14-17,21-23H,3-6,8-9H2,1-2H3/t11-,12-,14?,15?,16?,17-,18-,19-/m0/s1
InChIKeyRXPVSQHVUJODFB-KXKUFRDISA-N
MW320.43 g/mol
LogP1.82
Rot. Bonds

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

(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 68916269) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID68916269
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1C(O)C[C@@H]1[C@H]2C(O)C[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H28O4/c1-18-6-5-10(20)7-13(18)14(21)8-11-12-3-4-16(23)19(12,2)9-15(22)17(11)18/h7,11-12,14-17,21-23H,3-6,8-9H2,1-2H3/t11-,12-,14?,15?,16?,17-,18-,19-/m0/s1
InChIKeyRXPVSQHVUJODFB-KXKUFRDISA-N
XLogP1.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990720
(6R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 76973615
(8R,9R,10R,13S,14S)-6,15-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 90913868
(6R,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68596962
(6S,8S,9R,10R,13R,14R,15S)-6,15-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124921694
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316
17-ethyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713714
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163800565
17-ethenyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18331115
(6R,10R,13S,17R)-17-ethynyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976849
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 68916269) is (8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1C(O)C[C@@H]1[C@H]2C(O)C[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is RXPVSQHVUJODFB-KXKUFRDISA-N. The full InChI is InChI=1S/C19H28O4/c1-18-6-5-10(20)7-13(18)14(21)8-11-12-3-4-16(23)19(12,2)9-15(22)17(11)18/h7,11-12,14-17,21-23H,3-6,8-9H2,1-2H3/t11-,12-,14?,15?,16?,17-,18-,19-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 320.43 g/mol, XLogP of 1.82, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 68916269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).