[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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

C45H70N2O12 — CID 157488658

IUPAC[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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(NCc1ccc(N2CC(C)OC(C)C2)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/C44H68N2O10.CH2O2/c1-11-36(52-10)31(6)40-41(56-40)42(45-24-33-15-17-34(18-16-33)46-25-29(4)53-30(5)26-46)44(9,51)21-12-13-27(2)39-28(3)14-19-37(54-32(7)47)43(8,50)22-20-35(48)23-38(49)55-39;2-1-3/h12-19,21,28-31,35-37,39-42,45,48,50-51H,11,20,22-26H2,1-10H3;1H,(H,2,3)/b19-14+,21-12+,27-13+;/t28-,29?,30?,31+,35+,36-,37-,39?,40+,41-,42?,43+,44?;/m0./s1
InChIKeyBWZYMMGDTPNCNL-SIBRGZNQSA-N
MW831.06 g/mol
LogP4.87
Rot. Bonds14

About [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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 157488658) has the molecular formula C45H70N2O12 and a molecular weight of 831.06 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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 CID157488658
Molecular FormulaC45H70N2O12
Molecular Weight831.06 g/mol
Exact Mass830.49
IUPAC Name[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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(NCc1ccc(N2CC(C)OC(C)C2)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/C44H68N2O10.CH2O2/c1-11-36(52-10)31(6)40-41(56-40)42(45-24-33-15-17-34(18-16-33)46-25-29(4)53-30(5)26-46)44(9,51)21-12-13-27(2)39-28(3)14-19-37(54-32(7)47)43(8,50)22-20-35(48)23-38(49)55-39;2-1-3/h12-19,21,28-31,35-37,39-42,45,48,50-51H,11,20,22-26H2,1-10H3;1H,(H,2,3)/b19-14+,21-12+,27-13+;/t28-,29?,30?,31+,35+,36-,37-,39?,40+,41-,42?,43+,44?;/m0./s1
InChIKeyBWZYMMGDTPNCNL-SIBRGZNQSA-N
XLogP4.87
TPSA196.85 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.06
LogP ≤ 54.87
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)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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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Related Compounds

[(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
[(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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
CID 123663592
[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-[[4-(1,4-oxazepan-4-yl)phenyl]methylamino]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 75184527
[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-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 158415024
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-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] acetate
CID 46243850
[(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
[(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 123369532
[(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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
CID 123277571
[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-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
CID 58447114
[(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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
CID 88905957
[2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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
CID 75184516
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,7-diamino-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
CID 89057374

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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 157488658) is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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(NCc1ccc(N2CC(C)OC(C)C2)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)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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 BWZYMMGDTPNCNL-SIBRGZNQSA-N. The full InChI is InChI=1S/C44H68N2O10.CH2O2/c1-11-36(52-10)31(6)40-41(56-40)42(45-24-33-15-17-34(18-16-33)46-25-29(4)53-30(5)26-46)44(9,51)21-12-13-27(2)39-28(3)14-19-37(54-32(7)47)43(8,50)22-20-35(48)23-38(49)55-39;2-1-3/h12-19,21,28-31,35-37,39-42,45,48,50-51H,11,20,22-26H2,1-10H3;1H,(H,2,3)/b19-14+,21-12+,27-13+;/t28-,29?,30?,31+,35+,36-,37-,39?,40+,41-,42?,43+,44?;/m0./s1.
What are the key properties of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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 831.06 g/mol, XLogP of 4.87, 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)-2-[(2E,4E)-7-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]-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 157488658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).