(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide

C32H46N2O3 — CID 133141992

IUPAC(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide
SMILESC[C@@H](CCC(=O)Nc1ccc2cc[nH]c2c1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C32H46N2O3/c1-19(4-9-29(37)34-22-6-5-20-12-15-33-27(20)18-22)24-7-8-25-30-26(11-14-32(24,25)3)31(2)13-10-23(35)16-21(31)17-28(30)36/h5-6,12,15,18-19,21,23-26,28,30,33,35-36H,4,7-11,13-14,16-17H2,1-3H3,(H,34,37)/t19-,21+,23-,24-,25+,26+,28+,30+,31+,32-/m0/s1
InChIKeyTUUYOMOMPQKSID-IICLQRSSSA-N
MW506.73 g/mol
LogP6.51
Rot. Bonds5

About (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide

(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide (PubChem CID 133141992) has the molecular formula C32H46N2O3 and a molecular weight of 506.73 g/mol. Its IUPAC name is (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide.

Molecular Properties

Compound Name(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide
PubChem CID133141992
Molecular FormulaC32H46N2O3
Molecular Weight506.73 g/mol
Exact Mass506.35
IUPAC Name(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide
SMILESC[C@@H](CCC(=O)Nc1ccc2cc[nH]c2c1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C32H46N2O3/c1-19(4-9-29(37)34-22-6-5-20-12-15-33-27(20)18-22)24-7-8-25-30-26(11-14-32(24,25)3)31(2)13-10-23(35)16-21(31)17-28(30)36/h5-6,12,15,18-19,21,23-26,28,30,33,35-36H,4,7-11,13-14,16-17H2,1-3H3,(H,34,37)/t19-,21+,23-,24-,25+,26+,28+,30+,31+,32-/m0/s1
InChIKeyTUUYOMOMPQKSID-IICLQRSSSA-N
XLogP6.51
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide with MolForge

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Related Compounds

4-(3,7-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)pentanamide
CID 118985599
(4R)-N-(4-acetylphenyl)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-3,7-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]pentanamide
CID 163085836
N-(1,3-benzodioxol-5-yl)-4-(3,7-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)pentanamide
CID 118985586
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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-(3,5-dimethoxyphenyl)pentanamide
CID 52994326
N-(4-butylphenyl)-4-(3,7-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)pentanamide
CID 75269406
(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-3,7-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-pyridin-3-ylpentanamide
CID 163044968
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-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-methyl-2-methylidenechromen-7-yl)pentanamide
CID 158253785
(4R)-4-[(3S,7S,10S,13R,17R)-3,7-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 54285959
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-3,7-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 168845547
4-[(5S,8S,14S,17R)-3,7-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 134225134
(4R)-4-[(3S,10S,13R,14R,17R)-3,7-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 173051077
(5R)-5-[(3R,7R,9S,10S,13R,14S,17R)-3,7-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]hexan-2-one
CID 59080325

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide?
The IUPAC name of (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide (CID 133141992) is (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide.
What is the SMILES notation for (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide?
The canonical SMILES for (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide is C[C@@H](CCC(=O)Nc1ccc2cc[nH]c2c1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide?
The InChIKey is TUUYOMOMPQKSID-IICLQRSSSA-N. The full InChI is InChI=1S/C32H46N2O3/c1-19(4-9-29(37)34-22-6-5-20-12-15-33-27(20)18-22)24-7-8-25-30-26(11-14-32(24,25)3)31(2)13-10-23(35)16-21(31)17-28(30)36/h5-6,12,15,18-19,21,23-26,28,30,33,35-36H,4,7-11,13-14,16-17H2,1-3H3,(H,34,37)/t19-,21+,23-,24-,25+,26+,28+,30+,31+,32-/m0/s1.
What are the key properties of (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide?
(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide has a molecular weight of 506.73 g/mol, XLogP of 6.51, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-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-(1H-indol-6-yl)pentanamide is sourced from PubChem (CID 133141992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).