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

C29H43NO9 — CID 126481185

IUPAC2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)O)C[C@]3(O[C@@H]3C)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C29H43NO9/c1-16(8-11-25-28(35)29(20(5)39-29)15-22(38-25)14-27(33)34)7-10-24-17(2)13-23(19(4)37-24)30-26(32)12-9-18(3)36-21(6)31/h7-9,11-12,17-20,22-25,28,35H,10,13-15H2,1-6H3,(H,30,32)(H,33,34)/b11-8+,12-9-,16-7+/t17-,18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1
InChIKeyXSPKUJMBTPYQMS-JGZZXEFMSA-N
MW549.66 g/mol
LogP2.84
Rot. Bonds10

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

2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid (PubChem CID 126481185) has the molecular formula C29H43NO9 and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
PubChem CID126481185
Molecular FormulaC29H43NO9
Molecular Weight549.66 g/mol
Exact Mass549.29
IUPAC Name2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)O)C[C@]3(O[C@@H]3C)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C29H43NO9/c1-16(8-11-25-28(35)29(20(5)39-29)15-22(38-25)14-27(33)34)7-10-24-17(2)13-23(19(4)37-24)30-26(32)12-9-18(3)36-21(6)31/h7-9,11-12,17-20,22-25,28,35H,10,13-15H2,1-6H3,(H,30,32)(H,33,34)/b11-8+,12-9-,16-7+/t17-,18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1
InChIKeyXSPKUJMBTPYQMS-JGZZXEFMSA-N
XLogP2.84
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?
The IUPAC name of 2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid (CID 126481185) is 2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)O)C[C@]3(O[C@@H]3C)[C@@H]2O)O[C@@H]1C.
What is the InChIKey of 2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?
The InChIKey is XSPKUJMBTPYQMS-JGZZXEFMSA-N. The full InChI is InChI=1S/C29H43NO9/c1-16(8-11-25-28(35)29(20(5)39-29)15-22(38-25)14-27(33)34)7-10-24-17(2)13-23(19(4)37-24)30-26(32)12-9-18(3)36-21(6)31/h7-9,11-12,17-20,22-25,28,35H,10,13-15H2,1-6H3,(H,30,32)(H,33,34)/b11-8+,12-9-,16-7+/t17-,18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?
2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid has a molecular weight of 549.66 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid is sourced from PubChem (CID 126481185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).