[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-(pyridin-4-ylmethyl)carbamate

C35H52N2O9 — CID 90872984

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-(pyridin-4-ylmethyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCc2ccncc2)C=CC1C
InChIInChI=1S/C35H52N2O9/c1-7-27(39)24(4)32-28(44-32)20-34(5,42)15-8-9-22(2)31-23(3)10-11-29(35(6,43)16-12-26(38)19-30(40)46-31)45-33(41)37-21-25-13-17-36-18-14-25/h8-11,13-15,17-18,23-24,26-29,31-32,38-39,42-43H,7,12,16,19-21H2,1-6H3,(H,37,41)
InChIKeyORZNPICYIIRIEX-UHFFFAOYSA-N
MW644.81 g/mol
LogP3.89
Rot. Bonds11

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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)carbamate (PubChem CID 90872984) has the molecular formula C35H52N2O9 and a molecular weight of 644.81 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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)carbamate
PubChem CID90872984
Molecular FormulaC35H52N2O9
Molecular Weight644.81 g/mol
Exact Mass644.37
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-(pyridin-4-ylmethyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCc2ccncc2)C=CC1C
InChIInChI=1S/C35H52N2O9/c1-7-27(39)24(4)32-28(44-32)20-34(5,42)15-8-9-22(2)31-23(3)10-11-29(35(6,43)16-12-26(38)19-30(40)46-31)45-33(41)37-21-25-13-17-36-18-14-25/h8-11,13-15,17-18,23-24,26-29,31-32,38-39,42-43H,7,12,16,19-21H2,1-6H3,(H,37,41)
InChIKeyORZNPICYIIRIEX-UHFFFAOYSA-N
XLogP3.89
TPSA170.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.81
LogP ≤ 53.89
H-Bond Donors ≤ 55
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'}

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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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)carbamate (CID 90872984) 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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)carbamate is CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCc2ccncc2)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-(pyridin-4-ylmethyl)carbamate?
The InChIKey is ORZNPICYIIRIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O9/c1-7-27(39)24(4)32-28(44-32)20-34(5,42)15-8-9-22(2)31-23(3)10-11-29(35(6,43)16-12-26(38)19-30(40)46-31)45-33(41)37-21-25-13-17-36-18-14-25/h8-11,13-15,17-18,23-24,26-29,31-32,38-39,42-43H,7,12,16,19-21H2,1-6H3,(H,37,41).
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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)carbamate has a molecular weight of 644.81 g/mol, XLogP of 3.89, 11 rotatable bonds, 5 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-(pyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 90872984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).