11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one

C54H76O7S2 — CID 162827732

IUPAC11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one
SMILESCC1CCC(O)C23C(O)CCC(C)(C4CCCCC4)C2C2CC(C)(C#CCC4(CCCC5(CCCC5)C4CSSCC(Cc4ccccc4)C1)C(=O)O2)C3(O)CCC1=CC(=O)OC1
InChIInChI=1S/C54H76O7S2/c1-37-18-19-44(55)54-45(56)21-28-50(3,41-16-8-5-9-17-41)47(54)42-33-49(2,53(54,59)29-20-39-32-46(57)60-34-39)22-12-26-52(48(58)61-42)27-13-25-51(23-10-11-24-51)43(52)36-63-62-35-40(30-37)31-38-14-6-4-7-15-38/h4,6-7,14-15,32,37,40-45,47,55-56,59H,5,8-11,13,16-21,23-31,33-36H2,1-3H3
InChIKeyDWJGXFVZYVXAKJ-UHFFFAOYSA-N
MW901.33 g/mol
LogP10.82
Rot. Bonds6

About 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one

11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one (PubChem CID 162827732) has the molecular formula C54H76O7S2 and a molecular weight of 901.33 g/mol. Its IUPAC name is 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one.

Molecular Properties

Compound Name11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one
PubChem CID162827732
Molecular FormulaC54H76O7S2
Molecular Weight901.33 g/mol
Exact Mass900.50
IUPAC Name11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one
SMILESCC1CCC(O)C23C(O)CCC(C)(C4CCCCC4)C2C2CC(C)(C#CCC4(CCCC5(CCCC5)C4CSSCC(Cc4ccccc4)C1)C(=O)O2)C3(O)CCC1=CC(=O)OC1
InChIInChI=1S/C54H76O7S2/c1-37-18-19-44(55)54-45(56)21-28-50(3,41-16-8-5-9-17-41)47(54)42-33-49(2,53(54,59)29-20-39-32-46(57)60-34-39)22-12-26-52(48(58)61-42)27-13-25-51(23-10-11-24-51)43(52)36-63-62-35-40(30-37)31-38-14-6-4-7-15-38/h4,6-7,14-15,32,37,40-45,47,55-56,59H,5,8-11,13,16-21,23-31,33-36H2,1-3H3
InChIKeyDWJGXFVZYVXAKJ-UHFFFAOYSA-N
XLogP10.82
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.33
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one?
The IUPAC name of 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one (CID 162827732) is 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one.
What is the SMILES notation for 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one?
The canonical SMILES for 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one is CC1CCC(O)C23C(O)CCC(C)(C4CCCCC4)C2C2CC(C)(C#CCC4(CCCC5(CCCC5)C4CSSCC(Cc4ccccc4)C1)C(=O)O2)C3(O)CCC1=CC(=O)OC1.
What is the InChIKey of 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one?
The InChIKey is DWJGXFVZYVXAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76O7S2/c1-37-18-19-44(55)54-45(56)21-28-50(3,41-16-8-5-9-17-41)47(54)42-33-49(2,53(54,59)29-20-39-32-46(57)60-34-39)22-12-26-52(48(58)61-42)27-13-25-51(23-10-11-24-51)43(52)36-63-62-35-40(30-37)31-38-14-6-4-7-15-38/h4,6-7,14-15,32,37,40-45,47,55-56,59H,5,8-11,13,16-21,23-31,33-36H2,1-3H3.
What are the key properties of 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one?
11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one has a molecular weight of 901.33 g/mol, XLogP of 10.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one is sourced from PubChem (CID 162827732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).