2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid

C28H41NO7 — CID 72696702

IUPAC2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid
SMILESC=C1C[C@@H](CC(=O)O)O[C@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)C1
InChIInChI=1S/C28H41NO7/c1-17(7-10-23-13-18(2)14-24(36-23)16-28(32)33)8-11-26-19(3)15-25(21(5)35-26)29-27(31)12-9-20(4)34-22(6)30/h7-10,12,19-21,23-26H,2,11,13-16H2,1,3-6H3,(H,29,31)(H,32,33)/b10-7+,12-9-,17-8+/t19-,20-,21+,23+,24-,25+,26-/m0/s1
InChIKeyLJUNMKJIHDBQKE-UKFUWTCXSA-N
MW503.64 g/mol
LogP4.26
Rot. Bonds10

About 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid

2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid (PubChem CID 72696702) has the molecular formula C28H41NO7 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid
PubChem CID72696702
Molecular FormulaC28H41NO7
Molecular Weight503.64 g/mol
Exact Mass503.29
IUPAC Name2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid
SMILESC=C1C[C@@H](CC(=O)O)O[C@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)C1
InChIInChI=1S/C28H41NO7/c1-17(7-10-23-13-18(2)14-24(36-23)16-28(32)33)8-11-26-19(3)15-25(21(5)35-26)29-27(31)12-9-20(4)34-22(6)30/h7-10,12,19-21,23-26H,2,11,13-16H2,1,3-6H3,(H,29,31)(H,32,33)/b10-7+,12-9-,17-8+/t19-,20-,21+,23+,24-,25+,26-/m0/s1
InChIKeyLJUNMKJIHDBQKE-UKFUWTCXSA-N
XLogP4.26
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid (CID 72696702) is 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid is C=C1C[C@@H](CC(=O)O)O[C@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)C1.
What is the InChIKey of 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid?
The InChIKey is LJUNMKJIHDBQKE-UKFUWTCXSA-N. The full InChI is InChI=1S/C28H41NO7/c1-17(7-10-23-13-18(2)14-24(36-23)16-28(32)33)8-11-26-19(3)15-25(21(5)35-26)29-27(31)12-9-20(4)34-22(6)30/h7-10,12,19-21,23-26H,2,11,13-16H2,1,3-6H3,(H,29,31)(H,32,33)/b10-7+,12-9-,17-8+/t19-,20-,21+,23+,24-,25+,26-/m0/s1.
What are the key properties of 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid?
2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid has a molecular weight of 503.64 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-6-[(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-methylideneoxan-2-yl]acetic acid is sourced from PubChem (CID 72696702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).