[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

C30H44ClN3O7 — CID 143824451

IUPAC[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC1=CCC(C/C=C(C)/C=C\C=C/C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1O
InChIInChI=1S/C30H44ClN3O7/c1-20(13-15-23-17-18-24(39-6)28(37)40-23)10-7-8-12-25(35)34-26(30(3,4)5)27(36)33-19-9-11-22(41-29(32)38)16-14-21(2)31/h7-10,12-14,18-19,22-23,26,28,37H,11,15-17H2,1-6H3,(H2,32,38)(H,33,36)(H,34,35)/b10-7-,12-8-,19-9-,20-13+,21-14+
InChIKeyAGVOZYJJAMBQKC-PYBURNAUSA-N
MW594.15 g/mol
LogP4.62
Rot. Bonds14

About [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate (PubChem CID 143824451) has the molecular formula C30H44ClN3O7 and a molecular weight of 594.15 g/mol. Its IUPAC name is [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate.

Molecular Properties

Compound Name[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
PubChem CID143824451
Molecular FormulaC30H44ClN3O7
Molecular Weight594.15 g/mol
Exact Mass593.29
IUPAC Name[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC1=CCC(C/C=C(C)/C=C\C=C/C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1O
InChIInChI=1S/C30H44ClN3O7/c1-20(13-15-23-17-18-24(39-6)28(37)40-23)10-7-8-12-25(35)34-26(30(3,4)5)27(36)33-19-9-11-22(41-29(32)38)16-14-21(2)31/h7-10,12-14,18-19,22-23,26,28,37H,11,15-17H2,1-6H3,(H2,32,38)(H,33,36)(H,34,35)/b10-7-,12-8-,19-9-,20-13+,21-14+
InChIKeyAGVOZYJJAMBQKC-PYBURNAUSA-N
XLogP4.62
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.15
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The IUPAC name of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate (CID 143824451) is [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate.
What is the SMILES notation for [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The canonical SMILES for [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate is COC1=CCC(C/C=C(C)/C=C\C=C/C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1O.
What is the InChIKey of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The InChIKey is AGVOZYJJAMBQKC-PYBURNAUSA-N. The full InChI is InChI=1S/C30H44ClN3O7/c1-20(13-15-23-17-18-24(39-6)28(37)40-23)10-7-8-12-25(35)34-26(30(3,4)5)27(36)33-19-9-11-22(41-29(32)38)16-14-21(2)31/h7-10,12-14,18-19,22-23,26,28,37H,11,15-17H2,1-6H3,(H2,32,38)(H,33,36)(H,34,35)/b10-7-,12-8-,19-9-,20-13+,21-14+.
What are the key properties of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate has a molecular weight of 594.15 g/mol, XLogP of 4.62, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate is sourced from PubChem (CID 143824451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).