[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid

C38H63NO11 — CID 162081846

IUPAC[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NC1CCCCC1)C(C)(O)/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.O=CO
InChIInChI=1S/C37H61NO9.CH2O2/c1-9-29(44-8)25(4)33-34(47-33)35(38-27-15-11-10-12-16-27)37(7,43)20-13-14-23(2)32-24(3)17-18-30(45-26(5)39)36(6,42)21-19-28(40)22-31(41)46-32;2-1-3/h13-14,17-18,20,24-25,27-30,32-35,38,40,42-43H,9-12,15-16,19,21-22H2,1-8H3;1H,(H,2,3)/b18-17+,20-13+,23-14+;/t24-,25+,28+,29-,30-,32?,33+,34-,35?,36+,37?;/m0./s1
InChIKeyZCLGSJRYAJBYCE-WBRIMNROSA-N
MW709.92 g/mol
LogP4.39
Rot. Bonds12

About [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid

[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid (PubChem CID 162081846) has the molecular formula C38H63NO11 and a molecular weight of 709.92 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid.

Molecular Properties

Compound Name[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid
PubChem CID162081846
Molecular FormulaC38H63NO11
Molecular Weight709.92 g/mol
Exact Mass709.44
IUPAC Name[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NC1CCCCC1)C(C)(O)/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.O=CO
InChIInChI=1S/C37H61NO9.CH2O2/c1-9-29(44-8)25(4)33-34(47-33)35(38-27-15-11-10-12-16-27)37(7,43)20-13-14-23(2)32-24(3)17-18-30(45-26(5)39)36(6,42)21-19-28(40)22-31(41)46-32;2-1-3/h13-14,17-18,20,24-25,27-30,32-35,38,40,42-43H,9-12,15-16,19,21-22H2,1-8H3;1H,(H,2,3)/b18-17+,20-13+,23-14+;/t24-,25+,28+,29-,30-,32?,33+,34-,35?,36+,37?;/m0./s1
InChIKeyZCLGSJRYAJBYCE-WBRIMNROSA-N
XLogP4.39
TPSA184.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.92
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?
The IUPAC name of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid (CID 162081846) is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid.
What is the SMILES notation for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?
The canonical SMILES for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NC1CCCCC1)C(C)(O)/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.O=CO.
What is the InChIKey of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?
The InChIKey is ZCLGSJRYAJBYCE-WBRIMNROSA-N. The full InChI is InChI=1S/C37H61NO9.CH2O2/c1-9-29(44-8)25(4)33-34(47-33)35(38-27-15-11-10-12-16-27)37(7,43)20-13-14-23(2)32-24(3)17-18-30(45-26(5)39)36(6,42)21-19-28(40)22-31(41)46-32;2-1-3/h13-14,17-18,20,24-25,27-30,32-35,38,40,42-43H,9-12,15-16,19,21-22H2,1-8H3;1H,(H,2,3)/b18-17+,20-13+,23-14+;/t24-,25+,28+,29-,30-,32?,33+,34-,35?,36+,37?;/m0./s1.
What are the key properties of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?
[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid has a molecular weight of 709.92 g/mol, XLogP of 4.39, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid is sourced from PubChem (CID 162081846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).