(3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide

C31H48ClNO3S — CID 166678264

IUPAC(3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
SMILESCCC(NC(=O)C[C@@H](C)C1CC[C@@]2(C)C3C(O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C)c1ccc(Cl)s1
InChIInChI=1S/C31H48ClNO3S/c1-6-23(25-7-8-26(32)37-25)33-27(36)15-18(2)21-10-14-31(5)28-22(11-13-30(21,31)4)29(3)12-9-20(34)16-19(29)17-24(28)35/h7-8,18-24,28,34-35H,6,9-17H2,1-5H3,(H,33,36)/t18-,19?,20-,21?,22+,23?,24?,28?,29?,30?,31+/m1/s1
InChIKeyCLMIGNGTCKQHIE-NAJKMYRTSA-N
MW550.25 g/mol
LogP7.38
Rot. Bonds6

About (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide

(3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide (PubChem CID 166678264) has the molecular formula C31H48ClNO3S and a molecular weight of 550.25 g/mol. Its IUPAC name is (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide.

Molecular Properties

Compound Name(3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
PubChem CID166678264
Molecular FormulaC31H48ClNO3S
Molecular Weight550.25 g/mol
Exact Mass549.30
IUPAC Name(3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
SMILESCCC(NC(=O)C[C@@H](C)C1CC[C@@]2(C)C3C(O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C)c1ccc(Cl)s1
InChIInChI=1S/C31H48ClNO3S/c1-6-23(25-7-8-26(32)37-25)33-27(36)15-18(2)21-10-14-31(5)28-22(11-13-30(21,31)4)29(3)12-9-20(34)16-19(29)17-24(28)35/h7-8,18-24,28,34-35H,6,9-17H2,1-5H3,(H,33,36)/t18-,19?,20-,21?,22+,23?,24?,28?,29?,30?,31+/m1/s1
InChIKeyCLMIGNGTCKQHIE-NAJKMYRTSA-N
XLogP7.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.25
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide with MolForge

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Related Compounds

(3R)-N-[1-(5-bromothiophen-2-yl)propyl]-3-[(7R,9S,14S)-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]butanamide
CID 166677939
(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
[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 166677842
[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate
CID 166678069
(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
N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide
CID 170008497
2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 170075695
(3R)-3-[(3R,5S,8R,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]butanoic acid
CID 140892991
[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate
CID 166677962
[(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate
CID 166677967
(3R)-3-[(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]butanoate
CID 169297064

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?
The IUPAC name of (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide (CID 166678264) is (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide.
What is the SMILES notation for (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?
The canonical SMILES for (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide is CCC(NC(=O)C[C@@H](C)C1CC[C@@]2(C)C3C(O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C)c1ccc(Cl)s1.
What is the InChIKey of (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?
The InChIKey is CLMIGNGTCKQHIE-NAJKMYRTSA-N. The full InChI is InChI=1S/C31H48ClNO3S/c1-6-23(25-7-8-26(32)37-25)33-27(36)15-18(2)21-10-14-31(5)28-22(11-13-30(21,31)4)29(3)12-9-20(34)16-19(29)17-24(28)35/h7-8,18-24,28,34-35H,6,9-17H2,1-5H3,(H,33,36)/t18-,19?,20-,21?,22+,23?,24?,28?,29?,30?,31+/m1/s1.
What are the key properties of (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?
(3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide has a molecular weight of 550.25 g/mol, XLogP of 7.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-(5-chlorothiophen-2-yl)propyl]-3-[(3R,7R,9S,14S)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide is sourced from PubChem (CID 166678264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).