(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

C30H46BrNO3S — CID 166677939

IUPAC(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
SMILESCCC(NC(=O)C[C@@H](C)C1CC[C@H]2C3C(O)CC4CC(O)CCC4(C)[C@H]3CCC12C)c1ccc(Br)s1
InChIInChI=1S/C30H46BrNO3S/c1-5-23(25-8-9-26(31)36-25)32-27(35)14-17(2)20-6-7-21-28-22(11-13-30(20,21)4)29(3)12-10-19(33)15-18(29)16-24(28)34/h8-9,17-24,28,33-34H,5-7,10-16H2,1-4H3,(H,32,35)/t17-,18?,19?,20?,21+,22+,23?,24?,28?,29?,30?/m1/s1
InChIKeyGAIWNYBYESXQPW-KMWOCQALSA-N
MW580.67 g/mol
LogP7.09
Rot. Bonds6

About (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

(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 (PubChem CID 166677939) has the molecular formula C30H46BrNO3S and a molecular weight of 580.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166677939
Molecular FormulaC30H46BrNO3S
Molecular Weight580.67 g/mol
Exact Mass579.24
IUPAC Name(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
SMILESCCC(NC(=O)C[C@@H](C)C1CC[C@H]2C3C(O)CC4CC(O)CCC4(C)[C@H]3CCC12C)c1ccc(Br)s1
InChIInChI=1S/C30H46BrNO3S/c1-5-23(25-8-9-26(31)36-25)32-27(35)14-17(2)20-6-7-21-28-22(11-13-30(20,21)4)29(3)12-10-19(33)15-18(29)16-24(28)34/h8-9,17-24,28,33-34H,5-7,10-16H2,1-4H3,(H,32,35)/t17-,18?,19?,20?,21+,22+,23?,24?,28?,29?,30?/m1/s1
InChIKeyGAIWNYBYESXQPW-KMWOCQALSA-N
XLogP7.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid
CID 166678254
(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
(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
3-[(5S,7S,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;methane;vanadium
CID 162161159
(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
[(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
(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)-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
(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-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide
CID 142613597
(3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
CID 170271088
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(NC(=O)C[C@@H](C)C1CC[C@H]2C3C(O)CC4CC(O)CCC4(C)[C@H]3CCC12C)c1ccc(Br)s1.
What is the InChIKey of (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?
The InChIKey is GAIWNYBYESXQPW-KMWOCQALSA-N. The full InChI is InChI=1S/C30H46BrNO3S/c1-5-23(25-8-9-26(31)36-25)32-27(35)14-17(2)20-6-7-21-28-22(11-13-30(20,21)4)29(3)12-10-19(33)15-18(29)16-24(28)34/h8-9,17-24,28,33-34H,5-7,10-16H2,1-4H3,(H,32,35)/t17-,18?,19?,20?,21+,22+,23?,24?,28?,29?,30?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 580.67 g/mol, XLogP of 7.09, 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-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 is sourced from PubChem (CID 166677939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).