[(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

C34H56N2O8 — CID 163646449

IUPAC[(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C
InChIInChI=1S/C34H56N2O8/c1-8-26(37)25(5)31-27(42-31)21-33(6,40)14-9-10-23(3)30-24(4)11-12-28(43-32(39)36-18-16-35-17-19-36)34(7,41)15-13-22(2)20-29(38)44-30/h9-12,14,22,24-28,30-31,35,37,40-41H,8,13,15-21H2,1-7H3/b12-11+,14-9+,23-10+/t22-,24+,25-,26+,27-,28+,30?,31-,33+,34-/m1/s1
InChIKeyIIPUESDAHZATNJ-AFYGYRRSSA-N
MW620.83 g/mol
LogP3.89
Rot. Bonds9

About [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

[(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (PubChem CID 163646449) has the molecular formula C34H56N2O8 and a molecular weight of 620.83 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
PubChem CID163646449
Molecular FormulaC34H56N2O8
Molecular Weight620.83 g/mol
Exact Mass620.40
IUPAC Name[(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C
InChIInChI=1S/C34H56N2O8/c1-8-26(37)25(5)31-27(42-31)21-33(6,40)14-9-10-23(3)30-24(4)11-12-28(43-32(39)36-18-16-35-17-19-36)34(7,41)15-13-22(2)20-29(38)44-30/h9-12,14,22,24-28,30-31,35,37,40-41H,8,13,15-21H2,1-7H3/b12-11+,14-9+,23-10+/t22-,24+,25-,26+,27-,28+,30?,31-,33+,34-/m1/s1
InChIKeyIIPUESDAHZATNJ-AFYGYRRSSA-N
XLogP3.89
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.83
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
The IUPAC name of [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (CID 163646449) is [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.
What is the SMILES notation for [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
The canonical SMILES for [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.
What is the InChIKey of [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
The InChIKey is IIPUESDAHZATNJ-AFYGYRRSSA-N. The full InChI is InChI=1S/C34H56N2O8/c1-8-26(37)25(5)31-27(42-31)21-33(6,40)14-9-10-23(3)30-24(4)11-12-28(43-32(39)36-18-16-35-17-19-36)34(7,41)15-13-22(2)20-29(38)44-30/h9-12,14,22,24-28,30-31,35,37,40-41H,8,13,15-21H2,1-7H3/b12-11+,14-9+,23-10+/t22-,24+,25-,26+,27-,28+,30?,31-,33+,34-/m1/s1.
What are the key properties of [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
[(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate has a molecular weight of 620.83 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6S,7R,10R)-7-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]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is sourced from PubChem (CID 163646449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).