[7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate

C37H62N2O9 — CID 91343650

IUPAC[7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCCC(OC)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(C)C)CC2)C=CC1C
InChIInChI=1S/C37H62N2O9/c1-10-29(45-9)27(6)34-30(46-34)23-36(7,43)16-11-12-25(4)33-26(5)13-14-31(37(8,44)17-15-28(40)22-32(41)48-33)47-35(42)39-20-18-38(19-21-39)24(2)3/h11-14,16,24,26-31,33-34,40,43-44H,10,15,17-23H2,1-9H3
InChIKeySQKPWEBKGIAODD-UHFFFAOYSA-N
MW678.91 g/mol
LogP4.39
Rot. Bonds11

About [7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate

[7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 91343650) has the molecular formula C37H62N2O9 and a molecular weight of 678.91 g/mol. Its IUPAC name is [7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID91343650
Molecular FormulaC37H62N2O9
Molecular Weight678.91 g/mol
Exact Mass678.45
IUPAC Name[7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCCC(OC)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(C)C)CC2)C=CC1C
InChIInChI=1S/C37H62N2O9/c1-10-29(45-9)27(6)34-30(46-34)23-36(7,43)16-11-12-25(4)33-26(5)13-14-31(37(8,44)17-15-28(40)22-32(41)48-33)47-35(42)39-20-18-38(19-21-39)24(2)3/h11-14,16,24,26-31,33-34,40,43-44H,10,15,17-23H2,1-9H3
InChIKeySQKPWEBKGIAODD-UHFFFAOYSA-N
XLogP4.39
TPSA141.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.91
LogP ≤ 54.39
H-Bond Donors ≤ 53
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'}

Analyze [7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate 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-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate (CID 91343650) is [7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate is CCC(OC)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(C)C)CC2)C=CC1C.
What is the InChIKey of [7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is SQKPWEBKGIAODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N2O9/c1-10-29(45-9)27(6)34-30(46-34)23-36(7,43)16-11-12-25(4)33-26(5)13-14-31(37(8,44)17-15-28(40)22-32(41)48-33)47-35(42)39-20-18-38(19-21-39)24(2)3/h11-14,16,24,26-31,33-34,40,43-44H,10,15,17-23H2,1-9H3.
What are the key properties of [7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate?
[7,10-dihydroxy-2-[6-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] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 678.91 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 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-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 91343650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).