[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate

C37H57N3O9 — CID 143547298

IUPAC[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCNc2ccccn2)/C=C/C1C
InChIInChI=1S/C37H57N3O9/c1-8-28(46-7)26(5)34-35(49-34)32(43)23(2)12-11-13-24(3)33-25(4)15-16-29(37(6,45)18-17-27(41)22-31(42)48-33)47-36(44)40-21-20-39-30-14-9-10-19-38-30/h9-16,19,23,25-29,32-35,41,43,45H,8,17-18,20-22H2,1-7H3,(H,38,39)(H,40,44)/b12-11+,16-15+,24-13+
InChIKeyRLMMIXBTQSEPQK-RXLGCTEBSA-N
MW687.88 g/mol
LogP4.32
Rot. Bonds14

About [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate

[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate (PubChem CID 143547298) has the molecular formula C37H57N3O9 and a molecular weight of 687.88 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate
PubChem CID143547298
Molecular FormulaC37H57N3O9
Molecular Weight687.88 g/mol
Exact Mass687.41
IUPAC Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCNc2ccccn2)/C=C/C1C
InChIInChI=1S/C37H57N3O9/c1-8-28(46-7)26(5)34-35(49-34)32(43)23(2)12-11-13-24(3)33-25(4)15-16-29(37(6,45)18-17-27(41)22-31(42)48-33)47-36(44)40-21-20-39-30-14-9-10-19-38-30/h9-16,19,23,25-29,32-35,41,43,45H,8,17-18,20-22H2,1-7H3,(H,38,39)(H,40,44)/b12-11+,16-15+,24-13+
InChIKeyRLMMIXBTQSEPQK-RXLGCTEBSA-N
XLogP4.32
TPSA172.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate?
The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate (CID 143547298) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate.
What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate?
The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate is CCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCNc2ccccn2)/C=C/C1C.
What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate?
The InChIKey is RLMMIXBTQSEPQK-RXLGCTEBSA-N. The full InChI is InChI=1S/C37H57N3O9/c1-8-28(46-7)26(5)34-35(49-34)32(43)23(2)12-11-13-24(3)33-25(4)15-16-29(37(6,45)18-17-27(41)22-31(42)48-33)47-36(44)40-21-20-39-30-14-9-10-19-38-30/h9-16,19,23,25-29,32-35,41,43,45H,8,17-18,20-22H2,1-7H3,(H,38,39)(H,40,44)/b12-11+,16-15+,24-13+.
What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate?
[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate has a molecular weight of 687.88 g/mol, XLogP of 4.32, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-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-(pyridin-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 143547298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).