[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C43H66N2O10 — CID 75184527

IUPAC[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(OC)C(C)C1OC1C(NCc1ccc(N2CCCOCC2)cc1)C(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)C=CC1C
InChIInChI=1S/C43H66N2O10/c1-9-35(51-8)30(4)39-40(55-39)41(44-27-32-14-16-33(17-15-32)45-22-11-24-52-25-23-45)43(7,50)20-10-12-28(2)38-29(3)13-18-36(53-31(5)46)42(6,49)21-19-34(47)26-37(48)54-38/h10,12-18,20,29-30,34-36,38-41,44,47,49-50H,9,11,19,21-27H2,1-8H3
InChIKeyZHJDTQIVOIJWTR-UHFFFAOYSA-N
MW771.00 g/mol
LogP4.79
Rot. Bonds14

About [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 75184527) has the molecular formula C43H66N2O10 and a molecular weight of 771.00 g/mol. Its IUPAC name is [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID75184527
Molecular FormulaC43H66N2O10
Molecular Weight771.00 g/mol
Exact Mass770.47
IUPAC Name[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(OC)C(C)C1OC1C(NCc1ccc(N2CCCOCC2)cc1)C(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)C=CC1C
InChIInChI=1S/C43H66N2O10/c1-9-35(51-8)30(4)39-40(55-39)41(44-27-32-14-16-33(17-15-32)45-22-11-24-52-25-23-45)43(7,50)20-10-12-28(2)38-29(3)13-18-36(53-31(5)46)42(6,49)21-19-34(47)26-37(48)54-38/h10,12-18,20,29-30,34-36,38-41,44,47,49-50H,9,11,19,21-27H2,1-8H3
InChIKeyZHJDTQIVOIJWTR-UHFFFAOYSA-N
XLogP4.79
TPSA159.55 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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 [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 75184527) is [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(OC)C(C)C1OC1C(NCc1ccc(N2CCCOCC2)cc1)C(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)C=CC1C.
What is the InChIKey of [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is ZHJDTQIVOIJWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N2O10/c1-9-35(51-8)30(4)39-40(55-39)41(44-27-32-14-16-33(17-15-32)45-22-11-24-52-25-23-45)43(7,50)20-10-12-28(2)38-29(3)13-18-36(53-31(5)46)42(6,49)21-19-34(47)26-37(48)54-38/h10,12-18,20,29-30,34-36,38-41,44,47,49-50H,9,11,19,21-27H2,1-8H3.
What are the key properties of [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 771.00 g/mol, XLogP of 4.79, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 75184527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).