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

C34H47NO3 — CID 11800071

IUPAC4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C#C[C@@]2(O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIInChI=1S/C34H47NO3/c1-6-35(7-2)31(37)25-10-8-24(9-11-25)16-19-34(38)21-20-32(4)26(22-34)12-13-27-29-15-14-28(23(3)36)33(29,5)18-17-30(27)32/h8-11,26-30,38H,6-7,12-15,17-18,20-22H2,1-5H3/t26-,27+,28-,29+,30+,32+,33-,34-/m1/s1
InChIKeyZJWNIGOEBZYJRH-QOKZRWCOSA-N
MW517.75 g/mol
LogP6.50
Rot. Bonds4

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

4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide (PubChem CID 11800071) has the molecular formula C34H47NO3 and a molecular weight of 517.75 g/mol. Its IUPAC name is 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide
PubChem CID11800071
Molecular FormulaC34H47NO3
Molecular Weight517.75 g/mol
Exact Mass517.36
IUPAC Name4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C#C[C@@]2(O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIInChI=1S/C34H47NO3/c1-6-35(7-2)31(37)25-10-8-24(9-11-25)16-19-34(38)21-20-32(4)26(22-34)12-13-27-29-15-14-28(23(3)36)33(29,5)18-17-30(27)32/h8-11,26-30,38H,6-7,12-15,17-18,20-22H2,1-5H3/t26-,27+,28-,29+,30+,32+,33-,34-/m1/s1
InChIKeyZJWNIGOEBZYJRH-QOKZRWCOSA-N
XLogP6.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide (CID 11800071) is 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C#C[C@@]2(O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1.
What is the InChIKey of 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide?
The InChIKey is ZJWNIGOEBZYJRH-QOKZRWCOSA-N. The full InChI is InChI=1S/C34H47NO3/c1-6-35(7-2)31(37)25-10-8-24(9-11-25)16-19-34(38)21-20-32(4)26(22-34)12-13-27-29-15-14-28(23(3)36)33(29,5)18-17-30(27)32/h8-11,26-30,38H,6-7,12-15,17-18,20-22H2,1-5H3/t26-,27+,28-,29+,30+,32+,33-,34-/m1/s1.
What are the key properties of 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide?
4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide has a molecular weight of 517.75 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide is sourced from PubChem (CID 11800071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).