(6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide

C32H45ClN2O6 — CID 130388410

IUPAC(6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CCCC(=O)NC(C(=O)N/C=C\C[C@@H](O)C/C=C(\C)Cl)C(C)(C)C)OC1=O
InChIInChI=1S/C32H45ClN2O6/c1-22(21-23(2)26-18-19-27(40-7)31(39)41-26)13-10-8-9-11-15-28(37)35-29(32(4,5)6)30(38)34-20-12-14-25(36)17-16-24(3)33/h10,12-13,16,19-21,23,25-26,29,36H,11,14-15,17-18H2,1-7H3,(H,34,38)(H,35,37)/b13-10-,20-12-,22-21+,24-16+/t23-,25+,26-,29?/m0/s1
InChIKeyJJNBICPJFGVEST-UXPUDEOSSA-N
MW589.17 g/mol
LogP5.20
Rot. Bonds13

About (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide

(6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide (PubChem CID 130388410) has the molecular formula C32H45ClN2O6 and a molecular weight of 589.17 g/mol. Its IUPAC name is (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide.

Molecular Properties

Compound Name(6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide
PubChem CID130388410
Molecular FormulaC32H45ClN2O6
Molecular Weight589.17 g/mol
Exact Mass588.30
IUPAC Name(6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CCCC(=O)NC(C(=O)N/C=C\C[C@@H](O)C/C=C(\C)Cl)C(C)(C)C)OC1=O
InChIInChI=1S/C32H45ClN2O6/c1-22(21-23(2)26-18-19-27(40-7)31(39)41-26)13-10-8-9-11-15-28(37)35-29(32(4,5)6)30(38)34-20-12-14-25(36)17-16-24(3)33/h10,12-13,16,19-21,23,25-26,29,36H,11,14-15,17-18H2,1-7H3,(H,34,38)(H,35,37)/b13-10-,20-12-,22-21+,24-16+/t23-,25+,26-,29?/m0/s1
InChIKeyJJNBICPJFGVEST-UXPUDEOSSA-N
XLogP5.20
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.17
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide?
The IUPAC name of (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide (CID 130388410) is (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide.
What is the SMILES notation for (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide?
The canonical SMILES for (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CCCC(=O)NC(C(=O)N/C=C\C[C@@H](O)C/C=C(\C)Cl)C(C)(C)C)OC1=O.
What is the InChIKey of (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide?
The InChIKey is JJNBICPJFGVEST-UXPUDEOSSA-N. The full InChI is InChI=1S/C32H45ClN2O6/c1-22(21-23(2)26-18-19-27(40-7)31(39)41-26)13-10-8-9-11-15-28(37)35-29(32(4,5)6)30(38)34-20-12-14-25(36)17-16-24(3)33/h10,12-13,16,19-21,23,25-26,29,36H,11,14-15,17-18H2,1-7H3,(H,34,38)(H,35,37)/b13-10-,20-12-,22-21+,24-16+/t23-,25+,26-,29?/m0/s1.
What are the key properties of (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide?
(6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide has a molecular weight of 589.17 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8E,10S)-N-[1-[[(1Z,4R,6E)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide is sourced from PubChem (CID 130388410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).