(7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C21H28O4 — CID 42613213

IUPAC(7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)C[C@@H](O)[C@H]2[C@H]3[C@@H](C4=C(CC(=O)CC4)C[C@H]3C)[C@H](O)C[C@@]21C
InChIInChI=1S/C21H28O4/c1-4-21(25)10-16(24)19-17-11(2)7-12-8-13(22)5-6-14(12)18(17)15(23)9-20(19,21)3/h1,11,15-19,23-25H,5-10H2,2-3H3/t11-,15-,16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyLHAGAJWRQRSJFP-VZKPGFRCSA-N
MW344.45 g/mol
LogP1.82
Rot. Bonds

About (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 42613213) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID42613213
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)C[C@@H](O)[C@H]2[C@H]3[C@@H](C4=C(CC(=O)CC4)C[C@H]3C)[C@H](O)C[C@@]21C
InChIInChI=1S/C21H28O4/c1-4-21(25)10-16(24)19-17-11(2)7-12-8-13(22)5-6-14(12)18(17)15(23)9-20(19,21)3/h1,11,15-19,23-25H,5-10H2,2-3H3/t11-,15-,16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyLHAGAJWRQRSJFP-VZKPGFRCSA-N
XLogP1.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(7R,8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124519220
calcium;(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;hydride
CID 173181448
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
(7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90907884
[(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 102041884
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87668803
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 23617636
(7R,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 170257441
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 42613213) is (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is C#C[C@]1(O)C[C@@H](O)[C@H]2[C@H]3[C@@H](C4=C(CC(=O)CC4)C[C@H]3C)[C@H](O)C[C@@]21C.
What is the InChIKey of (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LHAGAJWRQRSJFP-VZKPGFRCSA-N. The full InChI is InChI=1S/C21H28O4/c1-4-21(25)10-16(24)19-17-11(2)7-12-8-13(22)5-6-14(12)18(17)15(23)9-20(19,21)3/h1,11,15-19,23-25H,5-10H2,2-3H3/t11-,15-,16-,17-,18+,19+,20+,21+/m1/s1.
What are the key properties of (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 344.45 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 (7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 42613213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).