[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C34H56N2O8 — CID 58447120

IUPAC[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C1NCCCNC1(C)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C34H56N2O8/c1-9-26(41-8)23(4)30-31(44-30)32-33(6,36-19-11-18-35-32)16-10-12-21(2)29-22(3)13-14-27(42-24(5)37)34(7,40)17-15-25(38)20-28(39)43-29/h10,12-14,16,22-23,25-27,29-32,35-36,38,40H,9,11,15,17-20H2,1-8H3/b14-13+,16-10+,21-12+/t22-,23+,25+,26-,27-,29?,30+,31-,32?,33?,34+/m0/s1
InChIKeyNRVAQNUWXYBTKH-ZOECOCADSA-N
MW620.83 g/mol
LogP3.36
Rot. Bonds9

About [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 58447120) has the molecular formula C34H56N2O8 and a molecular weight of 620.83 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID58447120
Molecular FormulaC34H56N2O8
Molecular Weight620.83 g/mol
Exact Mass620.40
IUPAC Name[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C1NCCCNC1(C)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C34H56N2O8/c1-9-26(41-8)23(4)30-31(44-30)32-33(6,36-19-11-18-35-32)16-10-12-21(2)29-22(3)13-14-27(42-24(5)37)34(7,40)17-15-25(38)20-28(39)43-29/h10,12-14,16,22-23,25-27,29-32,35-36,38,40H,9,11,15,17-20H2,1-8H3/b14-13+,16-10+,21-12+/t22-,23+,25+,26-,27-,29?,30+,31-,32?,33?,34+/m0/s1
InChIKeyNRVAQNUWXYBTKH-ZOECOCADSA-N
XLogP3.36
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.83
LogP ≤ 53.36
H-Bond Donors ≤ 54
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 [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-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 [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 58447120) is [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C1NCCCNC1(C)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is NRVAQNUWXYBTKH-ZOECOCADSA-N. The full InChI is InChI=1S/C34H56N2O8/c1-9-26(41-8)23(4)30-31(44-30)32-33(6,36-19-11-18-35-32)16-10-12-21(2)29-22(3)13-14-27(42-24(5)37)34(7,40)17-15-25(38)20-28(39)43-29/h10,12-14,16,22-23,25-27,29-32,35-36,38,40H,9,11,15,17-20H2,1-8H3/b14-13+,16-10+,21-12+/t22-,23+,25+,26-,27-,29?,30+,31-,32?,33?,34+/m0/s1.
What are the key properties of [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 620.83 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-1,4-diazepan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58447120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).