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

C32H49NO3 — CID 162928245

IUPAC(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide
SMILESC[C@H](CCC(=O)NCCc1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C
InChIInChI=1S/C32H49NO3/c1-21(9-14-30(36)33-18-16-22-7-5-4-6-8-22)26-12-13-27-25-11-10-23-19-24(34)15-17-31(23,2)28(25)20-29(35)32(26,27)3/h4-8,21,23-29,34-35H,9-20H2,1-3H3,(H,33,36)/t21-,23+,24-,25+,26+,27-,28-,29+,31+,32-/m1/s1
InChIKeyYWMBNLBPYJYPEV-KBPSXJJCSA-N
MW495.75 g/mol
LogP5.75
Rot. Bonds7

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

(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide (PubChem CID 162928245) has the molecular formula C32H49NO3 and a molecular weight of 495.75 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide
PubChem CID162928245
Molecular FormulaC32H49NO3
Molecular Weight495.75 g/mol
Exact Mass495.37
IUPAC Name(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide
SMILESC[C@H](CCC(=O)NCCc1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C
InChIInChI=1S/C32H49NO3/c1-21(9-14-30(36)33-18-16-22-7-5-4-6-8-22)26-12-13-27-25-11-10-23-19-24(34)15-17-31(23,2)28(25)20-29(35)32(26,27)3/h4-8,21,23-29,34-35H,9-20H2,1-3H3,(H,33,36)/t21-,23+,24-,25+,26+,27-,28-,29+,31+,32-/m1/s1
InChIKeyYWMBNLBPYJYPEV-KBPSXJJCSA-N
XLogP5.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
CID 71692383
4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-hydroxyethyl)pentanamide
CID 3666891
N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide
CID 170257036
2-[4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]acetic acid
CID 138595225
benzyl 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 21271940
benzyl (4R)-4-[(3R,5R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166684247
(4R)-1-(4-benzylpiperazin-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 50993439
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[[4-[[4-[2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethylcarbamoylamino]phenyl]methyl]phenyl]carbamoylamino]ethyl]pentanamide
CID 101496719
2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 124903322
4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[(4-methoxyphenyl)methyl]pentanamide
CID 163029393
(4R)-4-[(3R,9S,12S,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126672053
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 140609403

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide?
The IUPAC name of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide (CID 162928245) is (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide.
What is the SMILES notation for (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide?
The canonical SMILES for (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide is C[C@H](CCC(=O)NCCc1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C.
What is the InChIKey of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide?
The InChIKey is YWMBNLBPYJYPEV-KBPSXJJCSA-N. The full InChI is InChI=1S/C32H49NO3/c1-21(9-14-30(36)33-18-16-22-7-5-4-6-8-22)26-12-13-27-25-11-10-23-19-24(34)15-17-31(23,2)28(25)20-29(35)32(26,27)3/h4-8,21,23-29,34-35H,9-20H2,1-3H3,(H,33,36)/t21-,23+,24-,25+,26+,27-,28-,29+,31+,32-/m1/s1.
What are the key properties of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide?
(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide has a molecular weight of 495.75 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-phenylethyl)pentanamide is sourced from PubChem (CID 162928245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).