[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C36H56N2O10 — CID 152897823

IUPAC[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(=O)N2C[C@H]3C[C@@H]2CN3)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C36H56N2O10/c1-8-28(41)23(4)33-29(46-33)18-35(6,44)14-9-10-21(2)32-22(3)11-12-30(45-24(5)39)36(7,15-13-27(40)17-31(42)47-32)48-34(43)38-20-25-16-26(38)19-37-25/h9-12,14,22-23,25-30,32-33,37,40-41,44H,8,13,15-20H2,1-7H3/b12-11+,14-9+,21-10+/t22-,23+,25+,26+,27+,28-,29+,30-,32+,33+,35-,36+/m0/s1
InChIKeyUESSNBYYXAJSMB-CFWQWKOUSA-N
MW676.85 g/mol
LogP3.33
Rot. Bonds10

About [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 152897823) has the molecular formula C36H56N2O10 and a molecular weight of 676.85 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID152897823
Molecular FormulaC36H56N2O10
Molecular Weight676.85 g/mol
Exact Mass676.39
IUPAC Name[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(=O)N2C[C@H]3C[C@@H]2CN3)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C36H56N2O10/c1-8-28(41)23(4)33-29(46-33)18-35(6,44)14-9-10-21(2)32-22(3)11-12-30(45-24(5)39)36(7,15-13-27(40)17-31(42)47-32)48-34(43)38-20-25-16-26(38)19-37-25/h9-12,14,22-23,25-30,32-33,37,40-41,44H,8,13,15-20H2,1-7H3/b12-11+,14-9+,21-10+/t22-,23+,25+,26+,27+,28-,29+,30-,32+,33+,35-,36+/m0/s1
InChIKeyUESSNBYYXAJSMB-CFWQWKOUSA-N
XLogP3.33
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 159341081
[(2S,3S,4E,6S,7R,10R)-7-(dimethylcarbamoyloxy)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-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 157471212
CID 167572020
CID 167572020
[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-hydroxypentan-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 156653695
[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-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 167526426
[6-acetyloxy-10-hydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate
CID 91267173
[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
CID 156672872
[(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-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 163778933
[7-ethoxy-10-hydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
CID 91592506
[(4Z)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-morpholin-4-ylpiperidine-1-carboxylate
CID 23069795
deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane
CID 167689659
[(4Z)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 23069788

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 152897823) is [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(=O)N2C[C@H]3C[C@@H]2CN3)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UESSNBYYXAJSMB-CFWQWKOUSA-N. The full InChI is InChI=1S/C36H56N2O10/c1-8-28(41)23(4)33-29(46-33)18-35(6,44)14-9-10-21(2)32-22(3)11-12-30(45-24(5)39)36(7,15-13-27(40)17-31(42)47-32)48-34(43)38-20-25-16-26(38)19-37-25/h9-12,14,22-23,25-30,32-33,37,40-41,44H,8,13,15-20H2,1-7H3/b12-11+,14-9+,21-10+/t22-,23+,25+,26+,27+,28-,29+,30-,32+,33+,35-,36+/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 676.85 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 152897823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).