1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C30H40O2 — CID 10646401

IUPAC1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H40O2/c1-20-5-7-22(8-6-20)13-16-30(32)18-17-28(3)23(19-30)9-10-24-26-12-11-25(21(2)31)29(26,4)15-14-27(24)28/h5-8,23-27,32H,9-12,14-15,17-19H2,1-4H3/t23-,24+,25-,26+,27+,28+,29-,30-/m1/s1
InChIKeyMZNXBTOWDJDUNP-YAVATZFESA-N
MW432.65 g/mol
LogP6.33
Rot. Bonds1

About 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 10646401) has the molecular formula C30H40O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID10646401
Molecular FormulaC30H40O2
Molecular Weight432.65 g/mol
Exact Mass432.30
IUPAC Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H40O2/c1-20-5-7-22(8-6-20)13-16-30(32)18-17-28(3)23(19-30)9-10-24-26-12-11-25(21(2)31)29(26,4)15-14-27(24)28/h5-8,23-27,32H,9-12,14-15,17-19H2,1-4H3/t23-,24+,25-,26+,27+,28+,29-,30-/m1/s1
InChIKeyMZNXBTOWDJDUNP-YAVATZFESA-N
XLogP6.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 10646401) is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is MZNXBTOWDJDUNP-YAVATZFESA-N. The full InChI is InChI=1S/C30H40O2/c1-20-5-7-22(8-6-20)13-16-30(32)18-17-28(3)23(19-30)9-10-24-26-12-11-25(21(2)31)29(26,4)15-14-27(24)28/h5-8,23-27,32H,9-12,14-15,17-19H2,1-4H3/t23-,24+,25-,26+,27+,28+,29-,30-/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 432.65 g/mol, XLogP of 6.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 10646401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).