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

C21H24O3 — CID 154409602

IUPAC(8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CC(=O)[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H24O3/c1-3-18(23)21-11-8-14(22)12-13(21)4-5-15-16-6-7-19(24)20(16,2)10-9-17(15)21/h1,12,15-17H,4-11H2,2H3/t15-,16-,17-,20-,21+/m0/s1
InChIKeyJQVZTMPVWCBBHA-YRJWVXGYSA-N
MW324.42 g/mol
LogP3.27
Rot. Bonds1

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

(8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 154409602) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID154409602
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CC(=O)[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H24O3/c1-3-18(23)21-11-8-14(22)12-13(21)4-5-15-16-6-7-19(24)20(16,2)10-9-17(15)21/h1,12,15-17H,4-11H2,2H3/t15-,16-,17-,20-,21+/m0/s1
InChIKeyJQVZTMPVWCBBHA-YRJWVXGYSA-N
XLogP3.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9S,14S)-13-ethynyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22799606
methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate
CID 118718625
(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate
CID 2825502
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(8R,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498
(8R,9R,10S,13R,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 908526
(8R,9S,10S,13S,14S)-13-methyl-10-propan-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174602858
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67894863

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 154409602) is (8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C#CC(=O)[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is JQVZTMPVWCBBHA-YRJWVXGYSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-18(23)21-11-8-14(22)12-13(21)4-5-15-16-6-7-19(24)20(16,2)10-9-17(15)21/h1,12,15-17H,4-11H2,2H3/t15-,16-,17-,20-,21+/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 324.42 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 154409602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).