methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate

C35H46N2O8S — CID 175628013

IUPACmethyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate
SMILESC=C/C(=C\C=C(C)C)S[C@@]1(C(=O)OC)CCC(NC(C)=O)[C@H](CC(CNC(=O)c2cccc(OC(/C=C\C)=C/C)c2)OC(C)=O)O1
InChIInChI=1S/C35H46N2O8S/c1-9-13-27(10-2)44-28-15-12-14-26(20-28)33(40)36-22-29(43-25(7)39)21-32-31(37-24(6)38)18-19-35(45-32,34(41)42-8)46-30(11-3)17-16-23(4)5/h9-17,20,29,31-32H,3,18-19,21-22H2,1-2,4-8H3,(H,36,40)(H,37,38)/b13-9-,27-10+,30-17+/t29?,31?,32-,35+/m0/s1
InChIKeyIEJDXNOPAXWOKD-FUEOVXBVSA-N
MW654.83 g/mol
LogP5.92
Rot. Bonds15

About methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate

methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate (PubChem CID 175628013) has the molecular formula C35H46N2O8S and a molecular weight of 654.83 g/mol. Its IUPAC name is methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate
PubChem CID175628013
Molecular FormulaC35H46N2O8S
Molecular Weight654.83 g/mol
Exact Mass654.30
IUPAC Namemethyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate
SMILESC=C/C(=C\C=C(C)C)S[C@@]1(C(=O)OC)CCC(NC(C)=O)[C@H](CC(CNC(=O)c2cccc(OC(/C=C\C)=C/C)c2)OC(C)=O)O1
InChIInChI=1S/C35H46N2O8S/c1-9-13-27(10-2)44-28-15-12-14-26(20-28)33(40)36-22-29(43-25(7)39)21-32-31(37-24(6)38)18-19-35(45-32,34(41)42-8)46-30(11-3)17-16-23(4)5/h9-17,20,29,31-32H,3,18-19,21-22H2,1-2,4-8H3,(H,36,40)(H,37,38)/b13-9-,27-10+,30-17+/t29?,31?,32-,35+/m0/s1
InChIKeyIEJDXNOPAXWOKD-FUEOVXBVSA-N
XLogP5.92
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate (CID 175628013) is methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate is C=C/C(=C\C=C(C)C)S[C@@]1(C(=O)OC)CCC(NC(C)=O)[C@H](CC(CNC(=O)c2cccc(OC(/C=C\C)=C/C)c2)OC(C)=O)O1.
What is the InChIKey of methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate?
The InChIKey is IEJDXNOPAXWOKD-FUEOVXBVSA-N. The full InChI is InChI=1S/C35H46N2O8S/c1-9-13-27(10-2)44-28-15-12-14-26(20-28)33(40)36-22-29(43-25(7)39)21-32-31(37-24(6)38)18-19-35(45-32,34(41)42-8)46-30(11-3)17-16-23(4)5/h9-17,20,29,31-32H,3,18-19,21-22H2,1-2,4-8H3,(H,36,40)(H,37,38)/b13-9-,27-10+,30-17+/t29?,31?,32-,35+/m0/s1.
What are the key properties of methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate?
methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate has a molecular weight of 654.83 g/mol, XLogP of 5.92, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-5-acetamido-6-[2-acetyloxy-3-[[3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxybenzoyl]amino]propyl]-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanyloxane-2-carboxylate is sourced from PubChem (CID 175628013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).