15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one

C49H64O7 — CID 162836570

IUPAC15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one
SMILESCC(CCCc1ccccc1)CC1C#CC2CCCCC23CC#CC2(C)CC(OC3=O)C3C(C)(C4CCCC4)CCC(O)C3(C1O)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C49H64O7/c1-33(13-11-16-34-14-5-4-6-15-34)29-36-20-21-38-19-9-10-25-47(38)26-12-24-45(2)31-39(56-44(47)53)42-46(3,37-17-7-8-18-37)27-23-40(50)49(42,43(36)52)48(45,54)28-22-35-30-41(51)55-32-35/h4-6,14-15,30,33,36-40,42-43,50,52,54H,7-11,13,16-19,22-23,25-29,31-32H2,1-3H3
InChIKeyWVVNXUVZBRGMLN-UHFFFAOYSA-N
MW765.04 g/mol
LogP7.88
Rot. Bonds10

About 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one

15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one (PubChem CID 162836570) has the molecular formula C49H64O7 and a molecular weight of 765.04 g/mol. Its IUPAC name is 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one.

Molecular Properties

Compound Name15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one
PubChem CID162836570
Molecular FormulaC49H64O7
Molecular Weight765.04 g/mol
Exact Mass764.47
IUPAC Name15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one
SMILESCC(CCCc1ccccc1)CC1C#CC2CCCCC23CC#CC2(C)CC(OC3=O)C3C(C)(C4CCCC4)CCC(O)C3(C1O)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C49H64O7/c1-33(13-11-16-34-14-5-4-6-15-34)29-36-20-21-38-19-9-10-25-47(38)26-12-24-45(2)31-39(56-44(47)53)42-46(3,37-17-7-8-18-37)27-23-40(50)49(42,43(36)52)48(45,54)28-22-35-30-41(51)55-32-35/h4-6,14-15,30,33,36-40,42-43,50,52,54H,7-11,13,16-19,22-23,25-29,31-32H2,1-3H3
InChIKeyWVVNXUVZBRGMLN-UHFFFAOYSA-N
XLogP7.88
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.04
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one?
The IUPAC name of 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one (CID 162836570) is 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one.
What is the SMILES notation for 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one?
The canonical SMILES for 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one is CC(CCCc1ccccc1)CC1C#CC2CCCCC23CC#CC2(C)CC(OC3=O)C3C(C)(C4CCCC4)CCC(O)C3(C1O)C2(O)CCC1=CC(=O)OC1.
What is the InChIKey of 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one?
The InChIKey is WVVNXUVZBRGMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64O7/c1-33(13-11-16-34-14-5-4-6-15-34)29-36-20-21-38-19-9-10-25-47(38)26-12-24-45(2)31-39(56-44(47)53)42-46(3,37-17-7-8-18-37)27-23-40(50)49(42,43(36)52)48(45,54)28-22-35-30-41(51)55-32-35/h4-6,14-15,30,33,36-40,42-43,50,52,54H,7-11,13,16-19,22-23,25-29,31-32H2,1-3H3.
What are the key properties of 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one?
15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one has a molecular weight of 765.04 g/mol, XLogP of 7.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one is sourced from PubChem (CID 162836570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).