(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide

C32H45NO3 — CID 170270655

IUPAC(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide
SMILESCC[C@@H](NC(=O)C[C@@H](C)C1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C32H45NO3/c1-5-27(21-9-7-6-8-10-21)33-29(36)17-20(2)24-11-12-25-30-26(14-16-32(24,25)4)31(3)15-13-23(34)18-22(31)19-28(30)35/h6-10,20,22,24-27,30H,5,11-19H2,1-4H3,(H,33,36)/t20-,22+,24?,25+,26+,27-,30+,31+,32-/m1/s1
InChIKeyWRNJXABXVQDECF-NLVAELHISA-N
MW491.72 g/mol
LogP6.69
Rot. Bonds6

About (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide

(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide (PubChem CID 170270655) has the molecular formula C32H45NO3 and a molecular weight of 491.72 g/mol. Its IUPAC name is (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide.

Molecular Properties

Compound Name(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide
PubChem CID170270655
Molecular FormulaC32H45NO3
Molecular Weight491.72 g/mol
Exact Mass491.34
IUPAC Name(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide
SMILESCC[C@@H](NC(=O)C[C@@H](C)C1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C32H45NO3/c1-5-27(21-9-7-6-8-10-21)33-29(36)17-20(2)24-11-12-25-30-26(14-16-32(24,25)4)31(3)15-13-23(34)18-22(31)19-28(30)35/h6-10,20,22,24-27,30H,5,11-19H2,1-4H3,(H,33,36)/t20-,22+,24?,25+,26+,27-,30+,31+,32-/m1/s1
InChIKeyWRNJXABXVQDECF-NLVAELHISA-N
XLogP6.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide with MolForge

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Related Compounds

(3R)-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylethyl]butanamide
CID 163498443
(3R)-N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 170270681
(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 170270542
(3R)-N-[1-(5-bromothiophen-2-yl)ethyl]-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166677883
(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(1-thiophen-2-yloctyl)butanamide
CID 170270588
(3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166678201
(3R)-N-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 170270557
(3R)-N-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166678126
(3R)-N-[(1R)-1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166677973
(3R)-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-(5-formylthiophen-2-yl)-2-methylpropyl]butanamide
CID 166678014
(3R)-N-[1-[5-(dimethylamino)thiophen-2-yl]-2-methylpropyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166677974
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 90283904

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide?
The IUPAC name of (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide (CID 170270655) is (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide.
What is the SMILES notation for (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide?
The canonical SMILES for (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide is CC[C@@H](NC(=O)C[C@@H](C)C1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1.
What is the InChIKey of (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide?
The InChIKey is WRNJXABXVQDECF-NLVAELHISA-N. The full InChI is InChI=1S/C32H45NO3/c1-5-27(21-9-7-6-8-10-21)33-29(36)17-20(2)24-11-12-25-30-26(14-16-32(24,25)4)31(3)15-13-23(34)18-22(31)19-28(30)35/h6-10,20,22,24-27,30H,5,11-19H2,1-4H3,(H,33,36)/t20-,22+,24?,25+,26+,27-,30+,31+,32-/m1/s1.
What are the key properties of (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide?
(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide has a molecular weight of 491.72 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide is sourced from PubChem (CID 170270655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).