[(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

C39H64N2O7 — CID 123739627

IUPAC[(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)C=CC=C(C)[C@H]1OC(=O)CCCCC[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)C=C[C@@H]1C
InChIInChI=1S/C39H64N2O7/c1-6-33(42)30(4)37-34(47-37)27-39(5,45)22-14-15-28(2)36-29(3)20-21-32(18-12-9-13-19-35(43)48-36)46-38(44)41-25-23-40(24-26-41)31-16-10-7-8-11-17-31/h14-15,20-22,29-34,36-37,42,45H,6-13,16-19,23-27H2,1-5H3/t29-,30+,32+,33-,34+,36+,37+,39-/m0/s1
InChIKeyATRWZWAVOWDDBJ-VXYZBKIXSA-N
MW672.95 g/mol
LogP6.72
Rot. Bonds10

About [(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

[(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 123739627) has the molecular formula C39H64N2O7 and a molecular weight of 672.95 g/mol. Its IUPAC name is [(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
PubChem CID123739627
Molecular FormulaC39H64N2O7
Molecular Weight672.95 g/mol
Exact Mass672.47
IUPAC Name[(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)C=CC=C(C)[C@H]1OC(=O)CCCCC[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)C=C[C@@H]1C
InChIInChI=1S/C39H64N2O7/c1-6-33(42)30(4)37-34(47-37)27-39(5,45)22-14-15-28(2)36-29(3)20-21-32(18-12-9-13-19-35(43)48-36)46-38(44)41-25-23-40(24-26-41)31-16-10-7-8-11-17-31/h14-15,20-22,29-34,36-37,42,45H,6-13,16-19,23-27H2,1-5H3/t29-,30+,32+,33-,34+,36+,37+,39-/m0/s1
InChIKeyATRWZWAVOWDDBJ-VXYZBKIXSA-N
XLogP6.72
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate 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,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The IUPAC name of [(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 123739627) is [(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)C=CC=C(C)[C@H]1OC(=O)CCCCC[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)C=C[C@@H]1C.
What is the InChIKey of [(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The InChIKey is ATRWZWAVOWDDBJ-VXYZBKIXSA-N. The full InChI is InChI=1S/C39H64N2O7/c1-6-33(42)30(4)37-34(47-37)27-39(5,45)22-14-15-28(2)36-29(3)20-21-32(18-12-9-13-19-35(43)48-36)46-38(44)41-25-23-40(24-26-41)31-16-10-7-8-11-17-31/h14-15,20-22,29-34,36-37,42,45H,6-13,16-19,23-27H2,1-5H3/t29-,30+,32+,33-,34+,36+,37+,39-/m0/s1.
What are the key properties of [(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
[(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 672.95 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-2-[(6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 123739627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).