[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate

C32H48N2O7 — CID 72680075

IUPAC[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate
SMILESCC(=O)OC1CC2(O)C3CCC4CC(OC(=O)N5CCCN(C)CC5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1
InChIInChI=1S/C32H48N2O7/c1-20(35)40-26-18-32(38)25-7-6-22-17-23(41-29(37)34-13-5-12-33(4)14-15-34)8-10-30(22,2)24(25)9-11-31(32,3)28(26)21-16-27(36)39-19-21/h16,22-26,28,38H,5-15,17-19H2,1-4H3
InChIKeyWDVOJRSDMDTZLQ-UHFFFAOYSA-N
MW572.74 g/mol
LogP3.93
Rot. Bonds3

About [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate

[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate (PubChem CID 72680075) has the molecular formula C32H48N2O7 and a molecular weight of 572.74 g/mol. Its IUPAC name is [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate
PubChem CID72680075
Molecular FormulaC32H48N2O7
Molecular Weight572.74 g/mol
Exact Mass572.35
IUPAC Name[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate
SMILESCC(=O)OC1CC2(O)C3CCC4CC(OC(=O)N5CCCN(C)CC5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1
InChIInChI=1S/C32H48N2O7/c1-20(35)40-26-18-32(38)25-7-6-22-17-23(41-29(37)34-13-5-12-33(4)14-15-34)8-10-30(22,2)24(25)9-11-31(32,3)28(26)21-16-27(36)39-19-21/h16,22-26,28,38H,5-15,17-19H2,1-4H3
InChIKeyWDVOJRSDMDTZLQ-UHFFFAOYSA-N
XLogP3.93
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13370866
[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99568674
[(3R,5R,8R,9R,10R,13R,14R,16R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 146468854
[(3S,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70692071
[(3S,5S,8R,9S,10S,13R,14S,16S,17S)-16-(2-bromoacetyl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 124906320
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 90009616
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872905
4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 46494891
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(3-oxopiperazin-1-yl)ethylcarbamoyloxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 126715126
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-(piperazine-1-carbonylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 140627350
[2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium
CID 46397427
[14-hydroxy-10,13-dimethyl-3-[methyl(2-pyrrolidin-1-ylethylcarbamoyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872615

Frequently Asked Questions

What is the IUPAC name of [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate (CID 72680075) is [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate is CC(=O)OC1CC2(O)C3CCC4CC(OC(=O)N5CCCN(C)CC5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1.
What is the InChIKey of [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is WDVOJRSDMDTZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O7/c1-20(35)40-26-18-32(38)25-7-6-22-17-23(41-29(37)34-13-5-12-33(4)14-15-34)8-10-30(22,2)24(25)9-11-31(32,3)28(26)21-16-27(36)39-19-21/h16,22-26,28,38H,5-15,17-19H2,1-4H3.
What are the key properties of [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate?
[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 572.74 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 72680075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).