12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one

C47H68N2O6 — CID 162867751

IUPAC12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one
SMILESCCCCCC1CC2NNC34CC(C)(C#CCCC(=O)O3)C(O)(CCC3=CC(=O)OC3)C3(CCCC(C)CCCc5ccccc5)C(O)CCC(C)(C2C1)C43
InChIInChI=1S/C47H68N2O6/c1-5-6-8-19-35-28-37-38(29-35)48-49-46-32-43(3,24-12-11-21-40(51)55-46)47(53,27-22-36-30-41(52)54-31-36)45(39(50)23-26-44(37,4)42(45)46)25-14-16-33(2)15-13-20-34-17-9-7-10-18-34/h7,9-10,17-18,30,33,35,37-39,42,48-50,53H,5-6,8,11,13-16,19-23,25-29,31-32H2,1-4H3
InChIKeyBNLUKYZWTXEZQW-UHFFFAOYSA-N
MW757.07 g/mol
LogP8.10
Rot. Bonds15

About 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one

12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one (PubChem CID 162867751) has the molecular formula C47H68N2O6 and a molecular weight of 757.07 g/mol. Its IUPAC name is 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one.

Molecular Properties

Compound Name12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one
PubChem CID162867751
Molecular FormulaC47H68N2O6
Molecular Weight757.07 g/mol
Exact Mass756.51
IUPAC Name12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one
SMILESCCCCCC1CC2NNC34CC(C)(C#CCCC(=O)O3)C(O)(CCC3=CC(=O)OC3)C3(CCCC(C)CCCc5ccccc5)C(O)CCC(C)(C2C1)C43
InChIInChI=1S/C47H68N2O6/c1-5-6-8-19-35-28-37-38(29-35)48-49-46-32-43(3,24-12-11-21-40(51)55-46)47(53,27-22-36-30-41(52)54-31-36)45(39(50)23-26-44(37,4)42(45)46)25-14-16-33(2)15-13-20-34-17-9-7-10-18-34/h7,9-10,17-18,30,33,35,37-39,42,48-50,53H,5-6,8,11,13-16,19-23,25-29,31-32H2,1-4H3
InChIKeyBNLUKYZWTXEZQW-UHFFFAOYSA-N
XLogP8.10
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.07
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one?
The IUPAC name of 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one (CID 162867751) is 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one.
What is the SMILES notation for 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one?
The canonical SMILES for 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one is CCCCCC1CC2NNC34CC(C)(C#CCCC(=O)O3)C(O)(CCC3=CC(=O)OC3)C3(CCCC(C)CCCc5ccccc5)C(O)CCC(C)(C2C1)C43.
What is the InChIKey of 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one?
The InChIKey is BNLUKYZWTXEZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N2O6/c1-5-6-8-19-35-28-37-38(29-35)48-49-46-32-43(3,24-12-11-21-40(51)55-46)47(53,27-22-36-30-41(52)54-31-36)45(39(50)23-26-44(37,4)42(45)46)25-14-16-33(2)15-13-20-34-17-9-7-10-18-34/h7,9-10,17-18,30,33,35,37-39,42,48-50,53H,5-6,8,11,13-16,19-23,25-29,31-32H2,1-4H3.
What are the key properties of 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one?
12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one has a molecular weight of 757.07 g/mol, XLogP of 8.10, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one is sourced from PubChem (CID 162867751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).