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

C31H53NO3 — CID 70129165

IUPAC8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide
SMILESCCCN(C)C(=O)CCCCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]12
InChIInChI=1S/C31H53NO3/c1-5-19-32(4)28(35)12-10-8-6-7-9-11-22-21-31(3)26(15-16-27(31)34)25-14-13-23-20-24(33)17-18-30(23,2)29(22)25/h22-23,25-27,29,34H,5-21H2,1-4H3/t22-,23-,25-,26-,27-,29-,30-,31-/m0/s1
InChIKeyXNNQLKFKZFQRIB-JHIDGQKESA-N
MW487.77 g/mol
LogP6.78
Rot. Bonds10

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

8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide (PubChem CID 70129165) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is 8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide.

Molecular Properties

Compound Name8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide
PubChem CID70129165
Molecular FormulaC31H53NO3
Molecular Weight487.77 g/mol
Exact Mass487.40
IUPAC Name8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide
SMILESCCCN(C)C(=O)CCCCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]12
InChIInChI=1S/C31H53NO3/c1-5-19-32(4)28(35)12-10-8-6-7-9-11-22-21-31(3)26(15-16-27(31)34)25-14-13-23-20-24(33)17-18-30(23,2)29(22)25/h22-23,25-27,29,34H,5-21H2,1-4H3/t22-,23-,25-,26-,27-,29-,30-,31-/m0/s1
InChIKeyXNNQLKFKZFQRIB-JHIDGQKESA-N
XLogP6.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

N-ethyl-9-[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methylnonanamide
CID 70128820
10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide
CID 70128998
12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid
CID 70128982
14-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanoic acid
CID 70127290
24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid
CID 70127150
14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide
CID 70126302
6-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]hexanoic acid
CID 70126311
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 68520200
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
ethyl 4-[(5R,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 138458292

Frequently Asked Questions

What is the IUPAC name of 8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide?
The IUPAC name of 8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide (CID 70129165) is 8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide.
What is the SMILES notation for 8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide?
The canonical SMILES for 8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide is CCCN(C)C(=O)CCCCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]12.
What is the InChIKey of 8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide?
The InChIKey is XNNQLKFKZFQRIB-JHIDGQKESA-N. The full InChI is InChI=1S/C31H53NO3/c1-5-19-32(4)28(35)12-10-8-6-7-9-11-22-21-31(3)26(15-16-27(31)34)25-14-13-23-20-24(33)17-18-30(23,2)29(22)25/h22-23,25-27,29,34H,5-21H2,1-4H3/t22-,23-,25-,26-,27-,29-,30-,31-/m0/s1.
What are the key properties of 8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide?
8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide has a molecular weight of 487.77 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-propyloctanamide is sourced from PubChem (CID 70129165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).