6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid

C34H52N2O9 — CID 134538238

IUPAC6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid
SMILESCC(=O)OC(C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)NCCCCCC(=O)O)O2)O[C@@H]1C
InChIInChI=1S/C34H52N2O9/c1-22(11-14-30-23(2)17-29(25(4)44-30)36-31(38)15-12-24(3)43-26(5)37)10-13-27-19-34(21-42-34)20-28(45-27)18-32(39)35-16-8-6-7-9-33(40)41/h10-13,15,23-25,27-30H,6-9,14,16-21H2,1-5H3,(H,35,39)(H,36,38)(H,40,41)/b13-10+,15-12-,22-11+/t23-,24?,25+,27+,28+,29+,30-,34+/m0/s1
InChIKeyKUSDRKYMSWYYLV-XMKHRQQASA-N
MW632.80 g/mol
LogP4.15
Rot. Bonds16

About 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid

6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid (PubChem CID 134538238) has the molecular formula C34H52N2O9 and a molecular weight of 632.80 g/mol. Its IUPAC name is 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid
PubChem CID134538238
Molecular FormulaC34H52N2O9
Molecular Weight632.80 g/mol
Exact Mass632.37
IUPAC Name6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid
SMILESCC(=O)OC(C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)NCCCCCC(=O)O)O2)O[C@@H]1C
InChIInChI=1S/C34H52N2O9/c1-22(11-14-30-23(2)17-29(25(4)44-30)36-31(38)15-12-24(3)43-26(5)37)10-13-27-19-34(21-42-34)20-28(45-27)18-32(39)35-16-8-6-7-9-33(40)41/h10-13,15,23-25,27-30H,6-9,14,16-21H2,1-5H3,(H,35,39)(H,36,38)(H,40,41)/b13-10+,15-12-,22-11+/t23-,24?,25+,27+,28+,29+,30-,34+/m0/s1
InChIKeyKUSDRKYMSWYYLV-XMKHRQQASA-N
XLogP4.15
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.80
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid (CID 134538238) is 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid is CC(=O)OC(C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)NCCCCCC(=O)O)O2)O[C@@H]1C.
What is the InChIKey of 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid?
The InChIKey is KUSDRKYMSWYYLV-XMKHRQQASA-N. The full InChI is InChI=1S/C34H52N2O9/c1-22(11-14-30-23(2)17-29(25(4)44-30)36-31(38)15-12-24(3)43-26(5)37)10-13-27-19-34(21-42-34)20-28(45-27)18-32(39)35-16-8-6-7-9-33(40)41/h10-13,15,23-25,27-30H,6-9,14,16-21H2,1-5H3,(H,35,39)(H,36,38)(H,40,41)/b13-10+,15-12-,22-11+/t23-,24?,25+,27+,28+,29+,30-,34+/m0/s1.
What are the key properties of 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid?
6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid has a molecular weight of 632.80 g/mol, XLogP of 4.15, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 134538238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).