[(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate

C36H60N2O8 — CID 22185925

IUPAC[(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCN2CCCCC2)/C=C\C1C
InChIInChI=1S/C36H60N2O8/c1-7-29(40)27(5)34-30(44-34)22-24(2)12-11-13-25(3)33-26(4)14-15-31(36(6,43)17-16-28(39)23-32(41)46-33)45-35(42)37-18-21-38-19-9-8-10-20-38/h11-15,24,26-31,33-34,39-40,43H,7-10,16-23H2,1-6H3,(H,37,42)/b12-11+,15-14-,25-13+
InChIKeyCGSPZDPYEFCUQI-ICKSXXTKSA-N
MW648.88 g/mol
LogP4.67
Rot. Bonds12

About [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate

[(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate (PubChem CID 22185925) has the molecular formula C36H60N2O8 and a molecular weight of 648.88 g/mol. Its IUPAC name is [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate.

Molecular Properties

Compound Name[(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate
PubChem CID22185925
Molecular FormulaC36H60N2O8
Molecular Weight648.88 g/mol
Exact Mass648.43
IUPAC Name[(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCN2CCCCC2)/C=C\C1C
InChIInChI=1S/C36H60N2O8/c1-7-29(40)27(5)34-30(44-34)22-24(2)12-11-13-25(3)33-26(4)14-15-31(36(6,43)17-16-28(39)23-32(41)46-33)45-35(42)37-18-21-38-19-9-8-10-20-38/h11-15,24,26-31,33-34,39-40,43H,7-10,16-23H2,1-6H3,(H,37,42)/b12-11+,15-14-,25-13+
InChIKeyCGSPZDPYEFCUQI-ICKSXXTKSA-N
XLogP4.67
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.88
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate?
The IUPAC name of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate (CID 22185925) is [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate.
What is the SMILES notation for [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate?
The canonical SMILES for [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate is CCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCN2CCCCC2)/C=C\C1C.
What is the InChIKey of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate?
The InChIKey is CGSPZDPYEFCUQI-ICKSXXTKSA-N. The full InChI is InChI=1S/C36H60N2O8/c1-7-29(40)27(5)34-30(44-34)22-24(2)12-11-13-25(3)33-26(4)14-15-31(36(6,43)17-16-28(39)23-32(41)46-33)45-35(42)37-18-21-38-19-9-8-10-20-38/h11-15,24,26-31,33-34,39-40,43H,7-10,16-23H2,1-6H3,(H,37,42)/b12-11+,15-14-,25-13+.
What are the key properties of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate?
[(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate has a molecular weight of 648.88 g/mol, XLogP of 4.67, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-7,10-dihydroxy-2-[(2E,4E)-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-(2-piperidin-1-ylethyl)carbamate is sourced from PubChem (CID 22185925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).