[(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate

C28H47NO5 — CID 140532959

IUPAC[(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1NOCCCCCC(OC(C)=O)/C=C\[C@@H]1C
InChIInChI=1S/C28H47NO5/c1-7-25(31)22(5)28-26(34-28)18-19(2)12-11-13-20(3)27-21(4)15-16-24(33-23(6)30)14-9-8-10-17-32-29-27/h11-13,15-16,19,21-22,24-29,31H,7-10,14,17-18H2,1-6H3/b12-11+,16-15-,20-13+/t19-,21+,22-,24?,25+,26-,27-,28-/m1/s1
InChIKeyQQNGGCUIOSYREI-QXXWYUERSA-N
MW477.69 g/mol
LogP5.28
Rot. Bonds9

About [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate

[(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate (PubChem CID 140532959) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate
PubChem CID140532959
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Name[(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1NOCCCCCC(OC(C)=O)/C=C\[C@@H]1C
InChIInChI=1S/C28H47NO5/c1-7-25(31)22(5)28-26(34-28)18-19(2)12-11-13-20(3)27-21(4)15-16-24(33-23(6)30)14-9-8-10-17-32-29-27/h11-13,15-16,19,21-22,24-29,31H,7-10,14,17-18H2,1-6H3/b12-11+,16-15-,20-13+/t19-,21+,22-,24?,25+,26-,27-,28-/m1/s1
InChIKeyQQNGGCUIOSYREI-QXXWYUERSA-N
XLogP5.28
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate?
The IUPAC name of [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate (CID 140532959) is [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate.
What is the SMILES notation for [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate?
The canonical SMILES for [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1NOCCCCCC(OC(C)=O)/C=C\[C@@H]1C.
What is the InChIKey of [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate?
The InChIKey is QQNGGCUIOSYREI-QXXWYUERSA-N. The full InChI is InChI=1S/C28H47NO5/c1-7-25(31)22(5)28-26(34-28)18-19(2)12-11-13-20(3)27-21(4)15-16-24(33-23(6)30)14-9-8-10-17-32-29-27/h11-13,15-16,19,21-22,24-29,31H,7-10,14,17-18H2,1-6H3/b12-11+,16-15-,20-13+/t19-,21+,22-,24?,25+,26-,27-,28-/m1/s1.
What are the key properties of [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate?
[(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate has a molecular weight of 477.69 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate is sourced from PubChem (CID 140532959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).