[(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate

C29H47NO5 — CID 58297742

IUPAC[(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-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]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C29H47NO5/c1-7-25(32)22(5)29-26(35-29)18-19(2)12-11-13-20(3)28-21(4)16-17-24(34-23(6)31)14-9-8-10-15-27(33)30-28/h11-13,16-17,19,21-22,24-26,28-29,32H,7-10,14-15,18H2,1-6H3,(H,30,33)/b12-11+,17-16+,20-13+/t19-,21+,22-,24?,25+,26+,28-,29-/m1/s1
InChIKeyCFFLCRQEROJUIH-LXIKXTLESA-N
MW489.70 g/mol
LogP5.26
Rot. Bonds9

About [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate

[(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate (PubChem CID 58297742) has the molecular formula C29H47NO5 and a molecular weight of 489.70 g/mol. Its IUPAC name is [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
PubChem CID58297742
Molecular FormulaC29H47NO5
Molecular Weight489.70 g/mol
Exact Mass489.35
IUPAC Name[(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-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]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C29H47NO5/c1-7-25(32)22(5)29-26(35-29)18-19(2)12-11-13-20(3)28-21(4)16-17-24(34-23(6)31)14-9-8-10-15-27(33)30-28/h11-13,16-17,19,21-22,24-26,28-29,32H,7-10,14-15,18H2,1-6H3,(H,30,33)/b12-11+,17-16+,20-13+/t19-,21+,22-,24?,25+,26+,28-,29-/m1/s1
InChIKeyCFFLCRQEROJUIH-LXIKXTLESA-N
XLogP5.26
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate (CID 58297742) is [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-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]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate?
The InChIKey is CFFLCRQEROJUIH-LXIKXTLESA-N. The full InChI is InChI=1S/C29H47NO5/c1-7-25(32)22(5)29-26(35-29)18-19(2)12-11-13-20(3)28-21(4)16-17-24(34-23(6)31)14-9-8-10-15-27(33)30-28/h11-13,16-17,19,21-22,24-26,28-29,32H,7-10,14-15,18H2,1-6H3,(H,30,33)/b12-11+,17-16+,20-13+/t19-,21+,22-,24?,25+,26+,28-,29-/m1/s1.
What are the key properties of [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate has a molecular weight of 489.70 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58297742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).