1-(4-benzylpiperazin-1-yl)-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)pentan-1-one

C35H54N2O4 — CID 78149694

IUPAC1-(4-benzylpiperazin-1-yl)-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)pentan-1-one
SMILESCC(CCC(=O)N1CCN(Cc2ccccc2)CC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C35H54N2O4/c1-23(9-12-32(41)37-17-15-36(16-18-37)22-24-7-5-4-6-8-24)27-10-11-28-33-29(21-31(40)35(27,28)3)34(2)14-13-26(38)19-25(34)20-30(33)39/h4-8,23,25-31,33,38-40H,9-22H2,1-3H3
InChIKeyNKDDLORPNSREMI-UHFFFAOYSA-N
MW566.83 g/mol
LogP4.71
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one

1-(4-benzylpiperazin-1-yl)-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)pentan-1-one (PubChem CID 78149694) has the molecular formula C35H54N2O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-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)pentan-1-one
PubChem CID78149694
Molecular FormulaC35H54N2O4
Molecular Weight566.83 g/mol
Exact Mass566.41
IUPAC Name1-(4-benzylpiperazin-1-yl)-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)pentan-1-one
SMILESCC(CCC(=O)N1CCN(Cc2ccccc2)CC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C35H54N2O4/c1-23(9-12-32(41)37-17-15-36(16-18-37)22-24-7-5-4-6-8-24)27-10-11-28-33-29(21-31(40)35(27,28)3)34(2)14-13-26(38)19-25(34)20-30(33)39/h4-8,23,25-31,33,38-40H,9-22H2,1-3H3
InChIKeyNKDDLORPNSREMI-UHFFFAOYSA-N
XLogP4.71
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.83
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-1-(4-benzylpiperazin-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]pentan-1-one
CID 50993439
ethyl 4-[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)pentanoyl]piperazine-1-carboxylate
CID 78149630
(4R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-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]pentan-1-one
CID 71692103
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)pentanoyl chloride
CID 19107243
(4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-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]pentan-1-one
CID 166346412
(4R)-4-[(3R,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]pentanoic acid
CID 70824975
(4R)-4-[(3R,5S,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]pentanoic acid
CID 5283872
4-[(5S,7S,10S,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]pentanoic acid
CID 122644681
4-[(12R)-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]pentanoic acid
CID 168841990
(4R)-4-[(3R,5S,7R,8R,9R,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]pentanoic acid
CID 163059393
4-[(3R,5S,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]pentanoic acid
CID 45114537
(4R)-N-(2,2-diphenylethyl)-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 155554738

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one (CID 78149694) is 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one is CC(CCC(=O)N1CCN(Cc2ccccc2)CC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one?
The InChIKey is NKDDLORPNSREMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O4/c1-23(9-12-32(41)37-17-15-36(16-18-37)22-24-7-5-4-6-8-24)27-10-11-28-33-29(21-31(40)35(27,28)3)34(2)14-13-26(38)19-25(34)20-30(33)39/h4-8,23,25-31,33,38-40H,9-22H2,1-3H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one?
1-(4-benzylpiperazin-1-yl)-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)pentan-1-one has a molecular weight of 566.83 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-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)pentan-1-one is sourced from PubChem (CID 78149694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).