(3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C19H28O4 — CID 166448363

IUPAC(3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]12C(=O)CC[C@H]1[C@@H]1[C@@H](O)C=C3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@@H]2O
InChIInChI=1S/C19H28O4/c1-18-6-5-11(20)7-10(18)8-14(21)17-12-3-4-15(22)19(12,2)16(23)9-13(17)18/h8,11-14,16-17,20-21,23H,3-7,9H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19-/m0/s1
InChIKeyRFCFYRINKXRJDS-RLGSTEOUSA-N
MW320.43 g/mol
LogP1.82
Rot. Bonds

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

(3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 166448363) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID166448363
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]12C(=O)CC[C@H]1[C@@H]1[C@@H](O)C=C3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@@H]2O
InChIInChI=1S/C19H28O4/c1-18-6-5-11(20)7-10(18)8-14(21)17-12-3-4-15(22)19(12,2)16(23)9-13(17)18/h8,11-14,16-17,20-21,23H,3-7,9H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19-/m0/s1
InChIKeyRFCFYRINKXRJDS-RLGSTEOUSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 166448363) is (3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@@]12C(=O)CC[C@H]1[C@@H]1[C@@H](O)C=C3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@@H]2O.
What is the InChIKey of (3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is RFCFYRINKXRJDS-RLGSTEOUSA-N. The full InChI is InChI=1S/C19H28O4/c1-18-6-5-11(20)7-10(18)8-14(21)17-12-3-4-15(22)19(12,2)16(23)9-13(17)18/h8,11-14,16-17,20-21,23H,3-7,9H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-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 (3S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 166448363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).