[(4E)-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-chloroacetyl)carbamate

C31H48ClNO9 — CID 21024039

IUPAC[(4E)-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-chloroacetyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NC(=O)CCl)/C=C/C1C
InChIInChI=1S/C31H48ClNO9/c1-7-23(35)21(5)29-24(40-29)15-18(2)9-8-10-19(3)28-20(4)11-12-25(41-30(38)33-26(36)17-32)31(6,39)14-13-22(34)16-27(37)42-28/h8-12,18,20-25,28-29,34-35,39H,7,13-17H2,1-6H3,(H,33,36,38)/b9-8+,12-11+,19-10+
InChIKeyPLDRYNPXBYNERH-VEIZMLQLSA-N
MW614.18 g/mol
LogP3.95
Rot. Bonds10

About [(4E)-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-chloroacetyl)carbamate

[(4E)-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-chloroacetyl)carbamate (PubChem CID 21024039) has the molecular formula C31H48ClNO9 and a molecular weight of 614.18 g/mol. Its IUPAC name is [(4E)-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-chloroacetyl)carbamate.

Molecular Properties

Compound Name[(4E)-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-chloroacetyl)carbamate
PubChem CID21024039
Molecular FormulaC31H48ClNO9
Molecular Weight614.18 g/mol
Exact Mass613.30
IUPAC Name[(4E)-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-chloroacetyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NC(=O)CCl)/C=C/C1C
InChIInChI=1S/C31H48ClNO9/c1-7-23(35)21(5)29-24(40-29)15-18(2)9-8-10-19(3)28-20(4)11-12-25(41-30(38)33-26(36)17-32)31(6,39)14-13-22(34)16-27(37)42-28/h8-12,18,20-25,28-29,34-35,39H,7,13-17H2,1-6H3,(H,33,36,38)/b9-8+,12-11+,19-10+
InChIKeyPLDRYNPXBYNERH-VEIZMLQLSA-N
XLogP3.95
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.18
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4E)-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-chloroacetyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-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-chloroacetyl)carbamate?
The IUPAC name of [(4E)-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-chloroacetyl)carbamate (CID 21024039) is [(4E)-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-chloroacetyl)carbamate.
What is the SMILES notation for [(4E)-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-chloroacetyl)carbamate?
The canonical SMILES for [(4E)-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-chloroacetyl)carbamate is CCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NC(=O)CCl)/C=C/C1C.
What is the InChIKey of [(4E)-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-chloroacetyl)carbamate?
The InChIKey is PLDRYNPXBYNERH-VEIZMLQLSA-N. The full InChI is InChI=1S/C31H48ClNO9/c1-7-23(35)21(5)29-24(40-29)15-18(2)9-8-10-19(3)28-20(4)11-12-25(41-30(38)33-26(36)17-32)31(6,39)14-13-22(34)16-27(37)42-28/h8-12,18,20-25,28-29,34-35,39H,7,13-17H2,1-6H3,(H,33,36,38)/b9-8+,12-11+,19-10+.
What are the key properties of [(4E)-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-chloroacetyl)carbamate?
[(4E)-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-chloroacetyl)carbamate has a molecular weight of 614.18 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-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-chloroacetyl)carbamate is sourced from PubChem (CID 21024039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).