1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone

C41H50N2O4 — CID 5130423

IUPAC1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccccc4-c4ccccc4)CC(O)CCC6(C)C5CCC32C)CC1
InChIInChI=1S/C41H50N2O4/c1-28(44)43-23-21-42(22-24-43)27-40(47)18-15-35-38(40,3)17-14-34-37(2)16-13-30(45)25-39(37)19-20-41(34,35)33(26-39)36(46)32-12-8-7-11-31(32)29-9-5-4-6-10-29/h4-12,19-20,26,30,34-35,45,47H,13-18,21-25,27H2,1-3H3
InChIKeyBLCFXEMSOVRWBH-UHFFFAOYSA-N
MW634.86 g/mol
LogP6.29
Rot. Bonds5

About 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone

1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone (PubChem CID 5130423) has the molecular formula C41H50N2O4 and a molecular weight of 634.86 g/mol. Its IUPAC name is 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone
PubChem CID5130423
Molecular FormulaC41H50N2O4
Molecular Weight634.86 g/mol
Exact Mass634.38
IUPAC Name1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccccc4-c4ccccc4)CC(O)CCC6(C)C5CCC32C)CC1
InChIInChI=1S/C41H50N2O4/c1-28(44)43-23-21-42(22-24-43)27-40(47)18-15-35-38(40,3)17-14-34-37(2)16-13-30(45)25-39(37)19-20-41(34,35)33(26-39)36(46)32-12-8-7-11-31(32)29-9-5-4-6-10-29/h4-12,19-20,26,30,34-35,45,47H,13-18,21-25,27H2,1-3H3
InChIKeyBLCFXEMSOVRWBH-UHFFFAOYSA-N
XLogP6.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidin-2-yl]methanone
CID 89969794
(4R)-4-[(3R,5S,7R,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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 44563541
(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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 46838676
(3alpha,5beta,12alpha)-24-(4-Benzylpiperazin-1-yl)-3,12-dihydroxycholan-24-one
CID 50993439
[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 118717545
(3R,5S,8R,9S,10S,13S,14S)-3-[[4-(4-benzoylbenzoyl)piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 145980179
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-(4-phenylbenzoyl)piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 145980401
(3R,5S,8R,9S,10S,13S,14S)-3-[[4-(3-acetylbenzoyl)piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 145980709
(3R,5S,8R,9S,10S,13S,14S)-3-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 145987929
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 156021305
4-[4-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]piperazine-1-carbonyl]benzonitrile
CID 162664998
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56668475

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone (CID 5130423) is 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccccc4-c4ccccc4)CC(O)CCC6(C)C5CCC32C)CC1.
What is the InChIKey of 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is BLCFXEMSOVRWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N2O4/c1-28(44)43-23-21-42(22-24-43)27-40(47)18-15-35-38(40,3)17-14-34-37(2)16-13-30(45)25-39(37)19-20-41(34,35)33(26-39)36(46)32-12-8-7-11-31(32)29-9-5-4-6-10-29/h4-12,19-20,26,30,34-35,45,47H,13-18,21-25,27H2,1-3H3.
What are the key properties of 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 634.86 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5130423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).