[10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate

C36H57N3O8 — CID 91037558

IUPAC[10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCN(CCC#N)CC2)C=CC1C
InChIInChI=1S/C36H57N3O8/c1-7-29(41)27(5)34-31(45-34)23-36(6,44)15-8-10-25(3)33-26(4)12-14-30(24(2)11-13-28(40)22-32(42)47-33)46-35(43)39-20-18-38(19-21-39)17-9-16-37/h8,10,12,14-15,24,26-31,33-34,40-41,44H,7,9,11,13,17-23H2,1-6H3
InChIKeyDTRGBVFSUFOXBT-UHFFFAOYSA-N
MW659.86 g/mol
LogP4.13
Rot. Bonds11

About [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate

[10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate (PubChem CID 91037558) has the molecular formula C36H57N3O8 and a molecular weight of 659.86 g/mol. Its IUPAC name is [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate
PubChem CID91037558
Molecular FormulaC36H57N3O8
Molecular Weight659.86 g/mol
Exact Mass659.41
IUPAC Name[10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCN(CCC#N)CC2)C=CC1C
InChIInChI=1S/C36H57N3O8/c1-7-29(41)27(5)34-31(45-34)23-36(6,44)15-8-10-25(3)33-26(4)12-14-30(24(2)11-13-28(40)22-32(42)47-33)46-35(43)39-20-18-38(19-21-39)17-9-16-37/h8,10,12,14-15,24,26-31,33-34,40-41,44H,7,9,11,13,17-23H2,1-6H3
InChIKeyDTRGBVFSUFOXBT-UHFFFAOYSA-N
XLogP4.13
TPSA156.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.86
LogP ≤ 54.13
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'}

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Frequently Asked Questions

What is the IUPAC name of [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate?
The IUPAC name of [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate (CID 91037558) is [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate.
What is the SMILES notation for [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate?
The canonical SMILES for [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCN(CCC#N)CC2)C=CC1C.
What is the InChIKey of [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate?
The InChIKey is DTRGBVFSUFOXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N3O8/c1-7-29(41)27(5)34-31(45-34)23-36(6,44)15-8-10-25(3)33-26(4)12-14-30(24(2)11-13-28(40)22-32(42)47-33)46-35(43)39-20-18-38(19-21-39)17-9-16-37/h8,10,12,14-15,24,26-31,33-34,40-41,44H,7,9,11,13,17-23H2,1-6H3.
What are the key properties of [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate?
[10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate has a molecular weight of 659.86 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [10-hydroxy-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] 4-(2-cyanoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 91037558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).