15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one

C54H74O7 — CID 162836482

IUPAC15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one
SMILESCC(CCCc1ccccc1)CC1C=CC2C3(CCCC3)CCCC23CC#CC2(C)CC(OC3=O)C3C(C)(C4CCCCC4)CCC(O)C3(C1O)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C54H74O7/c1-37(15-12-18-38-16-6-4-7-17-38)33-40-21-22-43-51(26-10-11-27-51)28-14-30-52(43)29-13-25-49(2)35-42(61-48(52)58)46-50(3,41-19-8-5-9-20-41)31-24-44(55)54(46,47(40)57)53(49,59)32-23-39-34-45(56)60-36-39/h4,6-7,16-17,21-22,34,37,40-44,46-47,55,57,59H,5,8-12,14-15,18-20,23-24,26-33,35-36H2,1-3H3
InChIKeyYVHOWHNLTKWUFZ-UHFFFAOYSA-N
MW835.18 g/mol
LogP10.00
Rot. Bonds10

About 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one

15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one (PubChem CID 162836482) has the molecular formula C54H74O7 and a molecular weight of 835.18 g/mol. Its IUPAC name is 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one.

Molecular Properties

Compound Name15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one
PubChem CID162836482
Molecular FormulaC54H74O7
Molecular Weight835.18 g/mol
Exact Mass834.54
IUPAC Name15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one
SMILESCC(CCCc1ccccc1)CC1C=CC2C3(CCCC3)CCCC23CC#CC2(C)CC(OC3=O)C3C(C)(C4CCCCC4)CCC(O)C3(C1O)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C54H74O7/c1-37(15-12-18-38-16-6-4-7-17-38)33-40-21-22-43-51(26-10-11-27-51)28-14-30-52(43)29-13-25-49(2)35-42(61-48(52)58)46-50(3,41-19-8-5-9-20-41)31-24-44(55)54(46,47(40)57)53(49,59)32-23-39-34-45(56)60-36-39/h4,6-7,16-17,21-22,34,37,40-44,46-47,55,57,59H,5,8-12,14-15,18-20,23-24,26-33,35-36H2,1-3H3
InChIKeyYVHOWHNLTKWUFZ-UHFFFAOYSA-N
XLogP10.00
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.18
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one?
The IUPAC name of 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one (CID 162836482) is 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one.
What is the SMILES notation for 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one?
The canonical SMILES for 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one is CC(CCCc1ccccc1)CC1C=CC2C3(CCCC3)CCCC23CC#CC2(C)CC(OC3=O)C3C(C)(C4CCCCC4)CCC(O)C3(C1O)C2(O)CCC1=CC(=O)OC1.
What is the InChIKey of 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one?
The InChIKey is YVHOWHNLTKWUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74O7/c1-37(15-12-18-38-16-6-4-7-17-38)33-40-21-22-43-51(26-10-11-27-51)28-14-30-52(43)29-13-25-49(2)35-42(61-48(52)58)46-50(3,41-19-8-5-9-20-41)31-24-44(55)54(46,47(40)57)53(49,59)32-23-39-34-45(56)60-36-39/h4,6-7,16-17,21-22,34,37,40-44,46-47,55,57,59H,5,8-12,14-15,18-20,23-24,26-33,35-36H2,1-3H3.
What are the key properties of 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one?
15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one has a molecular weight of 835.18 g/mol, XLogP of 10.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one is sourced from PubChem (CID 162836482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).