2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid

C30H47NO9 — CID 139589540

IUPAC2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid
SMILESCCOC[C@]1(O)C[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/C30H47NO9/c1-7-37-18-30(36)16-24(40-25(17-30)15-29(34)35)11-8-19(2)9-12-27-20(3)14-26(22(5)39-27)31-28(33)13-10-21(4)38-23(6)32/h8-11,13,20-22,24-27,36H,7,12,14-18H2,1-6H3,(H,31,33)(H,34,35)/b11-8+,13-10-,19-9+/t20-,21-,22+,24+,25+,26+,27-,30+/m0/s1
InChIKeyNKLPZQAWQLQCMZ-ZTWZSWBNSA-N
MW565.70 g/mol
LogP3.47
Rot. Bonds13

About 2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid

2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid (PubChem CID 139589540) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid
PubChem CID139589540
Molecular FormulaC30H47NO9
Molecular Weight565.70 g/mol
Exact Mass565.33
IUPAC Name2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid
SMILESCCOC[C@]1(O)C[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/C30H47NO9/c1-7-37-18-30(36)16-24(40-25(17-30)15-29(34)35)11-8-19(2)9-12-27-20(3)14-26(22(5)39-27)31-28(33)13-10-21(4)38-23(6)32/h8-11,13,20-22,24-27,36H,7,12,14-18H2,1-6H3,(H,31,33)(H,34,35)/b11-8+,13-10-,19-9+/t20-,21-,22+,24+,25+,26+,27-,30+/m0/s1
InChIKeyNKLPZQAWQLQCMZ-ZTWZSWBNSA-N
XLogP3.47
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid (CID 139589540) is 2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid is CCOC[C@]1(O)C[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,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid?
The InChIKey is NKLPZQAWQLQCMZ-ZTWZSWBNSA-N. The full InChI is InChI=1S/C30H47NO9/c1-7-37-18-30(36)16-24(40-25(17-30)15-29(34)35)11-8-19(2)9-12-27-20(3)14-26(22(5)39-27)31-28(33)13-10-21(4)38-23(6)32/h8-11,13,20-22,24-27,36H,7,12,14-18H2,1-6H3,(H,31,33)(H,34,35)/b11-8+,13-10-,19-9+/t20-,21-,22+,24+,25+,26+,27-,30+/m0/s1.
What are the key properties of 2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid?
2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid has a molecular weight of 565.70 g/mol, XLogP of 3.47, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,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-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid is sourced from PubChem (CID 139589540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).