(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-[(4-methoxyphenyl)methyl]pentanamide

C32H49NO4 — CID 133141940

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-[(4-methoxyphenyl)methyl]pentanamide
SMILESCOc1ccc(CNC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@]32C)cc1
InChIInChI=1S/C32H49NO4/c1-20(5-12-29(36)33-19-21-6-8-24(37-4)9-7-21)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-23(34)17-22(31)18-28(30)35/h6-9,20,22-23,25-28,30,34-35H,5,10-19H2,1-4H3,(H,33,36)/t20-,22+,23-,25-,26+,27+,28+,30+,31+,32-/m0/s1
InChIKeyRRAVDHRMXKCJGN-HCEJIKIHSA-N
MW511.75 g/mol
LogP5.72
Rot. Bonds7

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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pentanamide (PubChem CID 133141940) has the molecular formula C32H49NO4 and a molecular weight of 511.75 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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pentanamide
PubChem CID133141940
Molecular FormulaC32H49NO4
Molecular Weight511.75 g/mol
Exact Mass511.37
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-[(4-methoxyphenyl)methyl]pentanamide
SMILESCOc1ccc(CNC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@]32C)cc1
InChIInChI=1S/C32H49NO4/c1-20(5-12-29(36)33-19-21-6-8-24(37-4)9-7-21)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-23(34)17-22(31)18-28(30)35/h6-9,20,22-23,25-28,30,34-35H,5,10-19H2,1-4H3,(H,33,36)/t20-,22+,23-,25-,26+,27+,28+,30+,31+,32-/m0/s1
InChIKeyRRAVDHRMXKCJGN-HCEJIKIHSA-N
XLogP5.72
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]pentanamide with MolForge

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Related Compounds

4-[3-[4-[[[(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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide
CID 157289922
methyl 2-[[(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]pentanoyl]amino]acetate
CID 52994378
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-(2,5-dimethoxyphenyl)pentanamide
CID 118985594
(4R)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 155532462
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
methyl (4R)-4-[(3R,5R,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]pentanoate
CID 13229461
2-[[(4S)-4-[(3S,5S,7R,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]pentanoyl]amino]acetic acid
CID 99566017
2-[4-[(3R,7R,10S,13R)-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]pentanoylamino]acetic acid
CID 53477907
(4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide
CID 110210339
(4S)-4-[(3S,5R,7R,8S,9R,10S,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]pentanehydrazide
CID 124916341
(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-hydroxypropyl)pentanamide
CID 102478051
sodium 2-[[(4R)-4-[(3R,5S,7R,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]pentanoyl]amino]acetate
CID 91758819

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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pentanamide (CID 133141940) 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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pentanamide is COc1ccc(CNC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@]32C)cc1.
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-[(4-methoxyphenyl)methyl]pentanamide?
The InChIKey is RRAVDHRMXKCJGN-HCEJIKIHSA-N. The full InChI is InChI=1S/C32H49NO4/c1-20(5-12-29(36)33-19-21-6-8-24(37-4)9-7-21)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-23(34)17-22(31)18-28(30)35/h6-9,20,22-23,25-28,30,34-35H,5,10-19H2,1-4H3,(H,33,36)/t20-,22+,23-,25-,26+,27+,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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pentanamide has a molecular weight of 511.75 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-[(4-methoxyphenyl)methyl]pentanamide is sourced from PubChem (CID 133141940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).