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

C21H28O3 — CID 11868670

IUPAC(2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
SMILESC#C[C@@H]1C[C@@H]2CC(=O)[C@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C21H28O3/c1-4-12-9-13-10-16(22)19-14-5-6-18(24)20(14,2)8-7-15(19)21(13,3)11-17(12)23/h1,12-15,17,19,23H,5-11H2,2-3H3/t12-,13-,14+,15-,17+,19-,20+,21+/m1/s1
InChIKeyRMHPKQZBZCPFIM-DJDURJTPSA-N
MW328.45 g/mol
LogP3.00
Rot. Bonds

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

(2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (PubChem CID 11868670) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

Compound Name(2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
PubChem CID11868670
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
SMILESC#C[C@@H]1C[C@@H]2CC(=O)[C@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C21H28O3/c1-4-12-9-13-10-16(22)19-14-5-6-18(24)20(14,2)8-7-15(19)21(13,3)11-17(12)23/h1,12-15,17,19,23H,5-11H2,2-3H3/t12-,13-,14+,15-,17+,19-,20+,21+/m1/s1
InChIKeyRMHPKQZBZCPFIM-DJDURJTPSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3S,5R,8R,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868672
(2R,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 124916672
(3R,5R,8R,9R,10S,13S,14R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868710
(3S,5R,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 124916514
(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 123864114
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 54278318
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817
(3R,8R,9S,10S,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 91521124
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 99566455

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
The IUPAC name of (2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (CID 11868670) is (2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.
What is the SMILES notation for (2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
The canonical SMILES for (2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is C#C[C@@H]1C[C@@H]2CC(=O)[C@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1O.
What is the InChIKey of (2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
The InChIKey is RMHPKQZBZCPFIM-DJDURJTPSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-12-9-13-10-16(22)19-14-5-6-18(24)20(14,2)8-7-15(19)21(13,3)11-17(12)23/h1,12-15,17,19,23H,5-11H2,2-3H3/t12-,13-,14+,15-,17+,19-,20+,21+/m1/s1.
What are the key properties of (2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
(2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 328.45 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 11868670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).