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

C21H28O2 — CID 56630018

IUPAC(3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC#C[C@@H]1C2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H28O2/c1-4-13-15-6-5-14-16-7-8-19(23)21(16,3)11-9-17(14)20(15,2)12-10-18(13)22/h1,6,13-14,16-18,22H,5,7-12H2,2-3H3/t13-,14+,16+,17+,18+,20+,21+/m1/s1
InChIKeyDJOZSDROVZUWJR-VLEZDTMDSA-N
MW312.45 g/mol
LogP3.74
Rot. Bonds

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

(3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 56630018) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-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,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID56630018
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC#C[C@@H]1C2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H28O2/c1-4-13-15-6-5-14-16-7-8-19(23)21(16,3)11-9-17(14)20(15,2)12-10-18(13)22/h1,6,13-14,16-18,22H,5,7-12H2,2-3H3/t13-,14+,16+,17+,18+,20+,21+/m1/s1
InChIKeyDJOZSDROVZUWJR-VLEZDTMDSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate
CID 87753991
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101261732
(3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
CID 54522758
(4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11001084
(4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11141567
(3S,8R,9S,10R,13S,14S)-3-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 40551375
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,6R,8R,9S,10R,13S,14S)-3,6-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 15341083

Frequently Asked Questions

What is the IUPAC name of (3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-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,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 56630018) is (3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-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,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-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,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C#C[C@@H]1C2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is DJOZSDROVZUWJR-VLEZDTMDSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-13-15-6-5-14-16-7-8-19(23)21(16,3)11-9-17(14)20(15,2)12-10-18(13)22/h1,6,13-14,16-18,22H,5,7-12H2,2-3H3/t13-,14+,16+,17+,18+,20+,21+/m1/s1.
What are the key properties of (3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-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 312.45 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-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 56630018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).