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

C41H58N2O3 — CID 118985603

IUPAC1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one
SMILESCC(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C41H58N2O3/c1-28(33-15-16-34-38-35(19-21-41(33,34)3)40(2)20-18-32(44)26-31(40)27-36(38)45)14-17-37(46)42-22-24-43(25-23-42)39(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-13,28,31-36,38-39,44-45H,14-27H2,1-3H3
InChIKeyYHXWXURQSKRCHA-UHFFFAOYSA-N
MW626.93 g/mol
LogP7.33
Rot. Bonds7

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

1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one (PubChem CID 118985603) has the molecular formula C41H58N2O3 and a molecular weight of 626.93 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one
PubChem CID118985603
Molecular FormulaC41H58N2O3
Molecular Weight626.93 g/mol
Exact Mass626.44
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one
SMILESCC(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C41H58N2O3/c1-28(33-15-16-34-38-35(19-21-41(33,34)3)40(2)20-18-32(44)26-31(40)27-36(38)45)14-17-37(46)42-22-24-43(25-23-42)39(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-13,28,31-36,38-39,44-45H,14-27H2,1-3H3
InChIKeyYHXWXURQSKRCHA-UHFFFAOYSA-N
XLogP7.33
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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]-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 52994411
(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]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 52994305
(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]-1-thiomorpholin-4-ylpentan-1-one
CID 52994331
(4S)-N-benzyl-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]pentanamide
CID 133141953
4-[(5R,8R,9R,10R,13S,14S,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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,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]pentanoic acid
CID 138107681
(4R)-4-[(3S,10S,13R,14R,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]pentanoic acid
CID 173051077
(4R)-4-[(3S,7S,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]pentanoic acid
CID 168845547
4-[(5S,8S,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]pentanoic acid
CID 134225134
(4R)-4-[(3S,7S,8S,9R,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]pentanoic acid
CID 90877147
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14R,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]pentanoic acid
CID 162953595
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one (CID 118985603) is 1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one is CC(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one?
The InChIKey is YHXWXURQSKRCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N2O3/c1-28(33-15-16-34-38-35(19-21-41(33,34)3)40(2)20-18-32(44)26-31(40)27-36(38)45)14-17-37(46)42-22-24-43(25-23-42)39(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-13,28,31-36,38-39,44-45H,14-27H2,1-3H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one has a molecular weight of 626.93 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-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)pentan-1-one is sourced from PubChem (CID 118985603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).