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

C44H69N3O11 — CID 159037986

IUPAC[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-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(NCc1ccc(N2CCN(C)CC2)cc1)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/C43H67N3O9.CH2O2/c1-10-35(52-9)30(4)39-40(55-39)41(44-27-32-14-16-33(17-15-32)46-24-22-45(8)23-25-46)43(7,51)20-11-12-28(2)38-29(3)13-18-36(53-31(5)47)42(6,50)21-19-34(48)26-37(49)54-38;2-1-3/h11-18,20,29-30,34-36,38-41,44,48,50-51H,10,19,21-27H2,1-9H3;1H,(H,2,3)/b18-13+,20-11+,28-12+;/t29-,30+,34+,35-,36-,38?,39+,40-,41?,42+,43?;/m0./s1
InChIKeyJVRQLCAHLXOVRW-RZCYRKMESA-N
MW816.05 g/mol
LogP4.01
Rot. Bonds14

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

[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid (PubChem CID 159037986) has the molecular formula C44H69N3O11 and a molecular weight of 816.05 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid.

Molecular Properties

Compound Name[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid
PubChem CID159037986
Molecular FormulaC44H69N3O11
Molecular Weight816.05 g/mol
Exact Mass815.49
IUPAC Name[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-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(NCc1ccc(N2CCN(C)CC2)cc1)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/C43H67N3O9.CH2O2/c1-10-35(52-9)30(4)39-40(55-39)41(44-27-32-14-16-33(17-15-32)46-24-22-45(8)23-25-46)43(7,51)20-11-12-28(2)38-29(3)13-18-36(53-31(5)47)42(6,50)21-19-34(48)26-37(49)54-38;2-1-3/h11-18,20,29-30,34-36,38-41,44,48,50-51H,10,19,21-27H2,1-9H3;1H,(H,2,3)/b18-13+,20-11+,28-12+;/t29-,30+,34+,35-,36-,38?,39+,40-,41?,42+,43?;/m0./s1
InChIKeyJVRQLCAHLXOVRW-RZCYRKMESA-N
XLogP4.01
TPSA190.86 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.05
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-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)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?
The IUPAC name of [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid (CID 159037986) is [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-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)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?
The canonical SMILES for [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-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(NCc1ccc(N2CCN(C)CC2)cc1)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)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?
The InChIKey is JVRQLCAHLXOVRW-RZCYRKMESA-N. The full InChI is InChI=1S/C43H67N3O9.CH2O2/c1-10-35(52-9)30(4)39-40(55-39)41(44-27-32-14-16-33(17-15-32)46-24-22-45(8)23-25-46)43(7,51)20-11-12-28(2)38-29(3)13-18-36(53-31(5)47)42(6,50)21-19-34(48)26-37(49)54-38;2-1-3/h11-18,20,29-30,34-36,38-41,44,48,50-51H,10,19,21-27H2,1-9H3;1H,(H,2,3)/b18-13+,20-11+,28-12+;/t29-,30+,34+,35-,36-,38?,39+,40-,41?,42+,43?;/m0./s1.
What are the key properties of [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?
[(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid has a molecular weight of 816.05 g/mol, XLogP of 4.01, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid is sourced from PubChem (CID 159037986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).