(8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H28O2 — CID 87709830

IUPAC(8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CC[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C21H28O2/c1-3-10-21-12-9-17-16(18(21)6-7-19(21)23)5-4-14-13-15(22)8-11-20(14,17)2/h1,14,16-18H,4-13H2,2H3/t14?,16-,17+,18+,20+,21+/m1/s1
InChIKeyJBLLCFZYOLLWHS-GORJSMRUSA-N
MW312.45 g/mol
LogP4.17
Rot. Bonds1

About (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 87709830) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID87709830
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CC[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C21H28O2/c1-3-10-21-12-9-17-16(18(21)6-7-19(21)23)5-4-14-13-15(22)8-11-20(14,17)2/h1,14,16-18H,4-13H2,2H3/t14?,16-,17+,18+,20+,21+/m1/s1
InChIKeyJBLLCFZYOLLWHS-GORJSMRUSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4555496
(8R,9R,10S,13S,14S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87315879
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(5S,8R,9S,10S,13S,14S)-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154341751
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 87709830) is (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C#CC[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is JBLLCFZYOLLWHS-GORJSMRUSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-10-21-12-9-17-16(18(21)6-7-19(21)23)5-4-14-13-15(22)8-11-20(14,17)2/h1,14,16-18H,4-13H2,2H3/t14?,16-,17+,18+,20+,21+/m1/s1.
What are the key properties of (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 312.45 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 87709830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).