[(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

C31H52N2O8 — CID 89057374

IUPAC[(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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(N)C(C)(N)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C31H52N2O8/c1-9-23(38-8)20(4)27-28(41-27)29(32)30(6,33)15-10-11-18(2)26-19(3)12-13-24(39-21(5)34)31(7,37)16-14-22(35)17-25(36)40-26/h10-13,15,19-20,22-24,26-29,35,37H,9,14,16-17,32-33H2,1-8H3/b13-12+,15-10+,18-11+/t19-,20+,22+,23-,24-,26+,27+,28-,29?,30?,31+/m0/s1
InChIKeySCEMXIBYROTZGQ-HIQCCUOHSA-N
MW580.76 g/mol
LogP2.69
Rot. Bonds10

About [(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

[(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 (PubChem CID 89057374) has the molecular formula C31H52N2O8 and a molecular weight of 580.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89057374
Molecular FormulaC31H52N2O8
Molecular Weight580.76 g/mol
Exact Mass580.37
IUPAC Name[(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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(N)C(C)(N)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C31H52N2O8/c1-9-23(38-8)20(4)27-28(41-27)29(32)30(6,33)15-10-11-18(2)26-19(3)12-13-24(39-21(5)34)31(7,37)16-14-22(35)17-25(36)40-26/h10-13,15,19-20,22-24,26-29,35,37H,9,14,16-17,32-33H2,1-8H3/b13-12+,15-10+,18-11+/t19-,20+,22+,23-,24-,26+,27+,28-,29?,30?,31+/m0/s1
InChIKeySCEMXIBYROTZGQ-HIQCCUOHSA-N
XLogP2.69
TPSA166.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 52.69
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 [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(N)C(C)(N)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is SCEMXIBYROTZGQ-HIQCCUOHSA-N. The full InChI is InChI=1S/C31H52N2O8/c1-9-23(38-8)20(4)27-28(41-27)29(32)30(6,33)15-10-11-18(2)26-19(3)12-13-24(39-21(5)34)31(7,37)16-14-22(35)17-25(36)40-26/h10-13,15,19-20,22-24,26-29,35,37H,9,14,16-17,32-33H2,1-8H3/b13-12+,15-10+,18-11+/t19-,20+,22+,23-,24-,26+,27+,28-,29?,30?,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 580.76 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89057374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).