[(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

C33H52N2O9 — CID 58447118

IUPAC[(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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NCC#N)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
InChIInChI=1S/C33H52N2O9/c1-9-25(41-8)22(4)29-30(44-29)31(35-18-17-34)33(7,40)15-10-11-20(2)28-21(3)12-13-26(42-23(5)36)32(6,39)16-14-24(37)19-27(38)43-28/h10-13,15,21-22,24-26,28-31,35,37,39-40H,9,14,16,18-19H2,1-8H3/b13-12+,15-10+,20-11+/t21-,22+,24+,25-,26-,28?,29+,30-,31?,32+,33?/m0/s1
InChIKeyNFIYPJGOZZDHPD-UPPRSOTGSA-N
MW620.78 g/mol
LogP2.88
Rot. Bonds12

About [(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

[(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 (PubChem CID 58447118) has the molecular formula C33H52N2O9 and a molecular weight of 620.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58447118
Molecular FormulaC33H52N2O9
Molecular Weight620.78 g/mol
Exact Mass620.37
IUPAC Name[(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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NCC#N)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
InChIInChI=1S/C33H52N2O9/c1-9-25(41-8)22(4)29-30(44-29)31(35-18-17-34)33(7,40)15-10-11-20(2)28-21(3)12-13-26(42-23(5)36)32(6,39)16-14-24(37)19-27(38)43-28/h10-13,15,21-22,24-26,28-31,35,37,39-40H,9,14,16,18-19H2,1-8H3/b13-12+,15-10+,20-11+/t21-,22+,24+,25-,26-,28?,29+,30-,31?,32+,33?/m0/s1
InChIKeyNFIYPJGOZZDHPD-UPPRSOTGSA-N
XLogP2.88
TPSA170.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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 (CID 58447118) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NCC#N)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.
What is the InChIKey of [(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?
The InChIKey is NFIYPJGOZZDHPD-UPPRSOTGSA-N. The full InChI is InChI=1S/C33H52N2O9/c1-9-25(41-8)22(4)29-30(44-29)31(35-18-17-34)33(7,40)15-10-11-20(2)28-21(3)12-13-26(42-23(5)36)32(6,39)16-14-24(37)19-27(38)43-28/h10-13,15,21-22,24-26,28-31,35,37,39-40H,9,14,16,18-19H2,1-8H3/b13-12+,15-10+,20-11+/t21-,22+,24+,25-,26-,28?,29+,30-,31?,32+,33?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 620.78 g/mol, XLogP of 2.88, 12 rotatable bonds, 4 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-(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 is sourced from PubChem (CID 58447118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).