[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate

C33H55NO8 — CID 90443355

IUPAC[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@@H](O)CC)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIInChI=1S/C33H55NO8/c1-8-10-18-34-32(38)41-28-15-14-23(5)30(42-29(37)20-25(35)16-17-33(28,7)39)22(4)13-11-12-21(3)19-27-31(40-27)24(6)26(36)9-2/h11-15,21,23-28,30-31,35-36,39H,8-10,16-20H2,1-7H3,(H,34,38)/b12-11+,15-14+,22-13+/t21-,23+,24-,25-,26+,27-,28+,30-,31-,33-/m1/s1
InChIKeyYOENIQIAGULAQJ-DEOIBKDSSA-N
MW593.80 g/mol
LogP4.98
Rot. Bonds12

About [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate

[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate (PubChem CID 90443355) has the molecular formula C33H55NO8 and a molecular weight of 593.80 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate
PubChem CID90443355
Molecular FormulaC33H55NO8
Molecular Weight593.80 g/mol
Exact Mass593.39
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@@H](O)CC)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIInChI=1S/C33H55NO8/c1-8-10-18-34-32(38)41-28-15-14-23(5)30(42-29(37)20-25(35)16-17-33(28,7)39)22(4)13-11-12-21(3)19-27-31(40-27)24(6)26(36)9-2/h11-15,21,23-28,30-31,35-36,39H,8-10,16-20H2,1-7H3,(H,34,38)/b12-11+,15-14+,22-13+/t21-,23+,24-,25-,26+,27-,28+,30-,31-,33-/m1/s1
InChIKeyYOENIQIAGULAQJ-DEOIBKDSSA-N
XLogP4.98
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.80
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate 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)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate (CID 90443355) is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate is CCCCNC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@@H](O)CC)OC(=O)C[C@H](O)CC[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate?
The InChIKey is YOENIQIAGULAQJ-DEOIBKDSSA-N. The full InChI is InChI=1S/C33H55NO8/c1-8-10-18-34-32(38)41-28-15-14-23(5)30(42-29(37)20-25(35)16-17-33(28,7)39)22(4)13-11-12-21(3)19-27-31(40-27)24(6)26(36)9-2/h11-15,21,23-28,30-31,35-36,39H,8-10,16-20H2,1-7H3,(H,34,38)/b12-11+,15-14+,22-13+/t21-,23+,24-,25-,26+,27-,28+,30-,31-,33-/m1/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate?
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate has a molecular weight of 593.80 g/mol, XLogP of 4.98, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-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] N-butylcarbamate is sourced from PubChem (CID 90443355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).