(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H36O2 — CID 11279391

IUPAC(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC#C[C@H](OC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O2/c1-5-21(25-4)20-9-8-18-17-7-6-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h1,15-21,24H,6-14H2,2-4H3/t15-,16+,17-,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyMBJWPGDRKUWVSM-QQDYDMGUSA-N
MW344.54 g/mol
LogP4.65
Rot. Bonds2

About (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11279391) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID11279391
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC#C[C@H](OC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O2/c1-5-21(25-4)20-9-8-18-17-7-6-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h1,15-21,24H,6-14H2,2-4H3/t15-,16+,17-,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyMBJWPGDRKUWVSM-QQDYDMGUSA-N
XLogP4.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11279391) is (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C#C[C@H](OC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is MBJWPGDRKUWVSM-QQDYDMGUSA-N. The full InChI is InChI=1S/C23H36O2/c1-5-21(25-4)20-9-8-18-17-7-6-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h1,15-21,24H,6-14H2,2-4H3/t15-,16+,17-,18-,19-,20+,21-,22-,23-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 344.54 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-methoxyprop-2-ynyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11279391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).