[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate

C36H60N2O9 — CID 91433740

IUPAC[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N(C)CCN2CCCC2)C=CC1C
InChIInChI=1S/C36H60N2O9/c1-8-28(40)26(4)33-29(45-33)23-35(5,43)16-11-12-24(2)32-25(3)13-14-30(36(6,44)17-15-27(39)22-31(41)47-32)46-34(42)37(7)20-21-38-18-9-10-19-38/h11-14,16,25-30,32-33,39-40,43-44H,8-10,15,17-23H2,1-7H3
InChIKeyPFMHOCNLBOKJMA-UHFFFAOYSA-N
MW664.88 g/mol
LogP3.74
Rot. Bonds12

About [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate

[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate (PubChem CID 91433740) has the molecular formula C36H60N2O9 and a molecular weight of 664.88 g/mol. Its IUPAC name is [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate.

Molecular Properties

Compound Name[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate
PubChem CID91433740
Molecular FormulaC36H60N2O9
Molecular Weight664.88 g/mol
Exact Mass664.43
IUPAC Name[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N(C)CCN2CCCC2)C=CC1C
InChIInChI=1S/C36H60N2O9/c1-8-28(40)26(4)33-29(45-33)23-35(5,43)16-11-12-24(2)32-25(3)13-14-30(36(6,44)17-15-27(39)22-31(41)47-32)46-34(42)37(7)20-21-38-18-9-10-19-38/h11-14,16,25-30,32-33,39-40,43-44H,8-10,15,17-23H2,1-7H3
InChIKeyPFMHOCNLBOKJMA-UHFFFAOYSA-N
XLogP3.74
TPSA152.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.88
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate?
The IUPAC name of [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate (CID 91433740) is [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate.
What is the SMILES notation for [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate?
The canonical SMILES for [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate is CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N(C)CCN2CCCC2)C=CC1C.
What is the InChIKey of [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate?
The InChIKey is PFMHOCNLBOKJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O9/c1-8-28(40)26(4)33-29(45-33)23-35(5,43)16-11-12-24(2)32-25(3)13-14-30(36(6,44)17-15-27(39)22-31(41)47-32)46-34(42)37(7)20-21-38-18-9-10-19-38/h11-14,16,25-30,32-33,39-40,43-44H,8-10,15,17-23H2,1-7H3.
What are the key properties of [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate?
[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate has a molecular weight of 664.88 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate is sourced from PubChem (CID 91433740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).