4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide

C33H51NO7 — CID 78149784

IUPAC4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide
SMILESCOc1cc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CC(O)C23C)cc(OC)c1OC
InChIInChI=1S/C33H51NO7/c1-18(7-10-29(38)34-20-15-26(39-4)31(41-6)27(16-20)40-5)22-8-9-23-30-24(17-28(37)33(22,23)3)32(2)12-11-21(35)13-19(32)14-25(30)36/h15-16,18-19,21-25,28,30,35-37H,7-14,17H2,1-6H3,(H,34,38)
InChIKeySMZRBZGDXAVAHG-UHFFFAOYSA-N
MW573.77 g/mol
LogP5.03
Rot. Bonds8

About 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide

4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide (PubChem CID 78149784) has the molecular formula C33H51NO7 and a molecular weight of 573.77 g/mol. Its IUPAC name is 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide.

Molecular Properties

Compound Name4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide
PubChem CID78149784
Molecular FormulaC33H51NO7
Molecular Weight573.77 g/mol
Exact Mass573.37
IUPAC Name4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide
SMILESCOc1cc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CC(O)C23C)cc(OC)c1OC
InChIInChI=1S/C33H51NO7/c1-18(7-10-29(38)34-20-15-26(39-4)31(41-6)27(16-20)40-5)22-8-9-23-30-24(17-28(37)33(22,23)3)32(2)12-11-21(35)13-19(32)14-25(30)36/h15-16,18-19,21-25,28,30,35-37H,7-14,17H2,1-6H3,(H,34,38)
InChIKeySMZRBZGDXAVAHG-UHFFFAOYSA-N
XLogP5.03
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.77
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide with MolForge

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Related Compounds

(4R)-N-(6-methoxy-3-pyridinyl)-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 71691874
methyl 3-[[(4R)-4-[(3R,7R,10S,12S,13R,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]pentanoyl]amino]benzoate
CID 155941604
methyl (4R)-4-[(3S,5R,7S,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]pentanoate
CID 134727149
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,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]pentanoate
CID 134727148
methyl (4R)-4-[(3R,7R,10S,12S,13R,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]pentanoate
CID 56605386
methyl (4R)-4-[(3R,5S,7R,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]pentanoate
CID 138550396
methyl (4R)-4-[(3R,5S,7R,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]pentanoate
CID 45039786
methyl (4S)-4-[(3R,5R,7R,8S,9S,10S,12S,13R,14R,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]pentanoate
CID 124897048
(4R)-N-[(2-methoxyphenyl)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 71692223
(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
(4R)-N-(3-chlorophenyl)-4-[(3R,7R,10S,12S,13R,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 155941590
4-[4-[(3R,7R,10S,12S,13R,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]pentanoylamino]benzenesulfonic acid
CID 73214283

Frequently Asked Questions

What is the IUPAC name of 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide?
The IUPAC name of 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide (CID 78149784) is 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide.
What is the SMILES notation for 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide?
The canonical SMILES for 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide is COc1cc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CC(O)C23C)cc(OC)c1OC.
What is the InChIKey of 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide?
The InChIKey is SMZRBZGDXAVAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO7/c1-18(7-10-29(38)34-20-15-26(39-4)31(41-6)27(16-20)40-5)22-8-9-23-30-24(17-28(37)33(22,23)3)32(2)12-11-21(35)13-19(32)14-25(30)36/h15-16,18-19,21-25,28,30,35-37H,7-14,17H2,1-6H3,(H,34,38).
What are the key properties of 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide?
4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide has a molecular weight of 573.77 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(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)-N-(3,4,5-trimethoxyphenyl)pentanamide is sourced from PubChem (CID 78149784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).