2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid

C30H46ClNO9 — CID 162919640

About 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid

2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid (PubChem CID 162919640) has the molecular formula C30H46ClNO9 and a molecular weight of 600.15 g/mol. Its IUPAC name is 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid
• PubChem CID: 162919640
• Molecular Formula: C30H46ClNO9
• Molecular Weight: 600.15 g/mol
• Exact Mass: 599.29
• IUPAC Name: 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid
• SMILES: CC(C=C[C@H]1O[C@H](CC(=O)O)C[C@@](O)(CCl)[C@@H]1O)=CC[C@@H]1O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(=O)C(C)C)C[C@@H]1C
• InChI: InChI=1S/C30H46ClNO9/c1-17(2)29(37)39-20(5)9-12-26(33)32-23-13-19(4)24(40-21(23)6)10-7-18(3)8-11-25-28(36)30(38,16-31)15-22(41-25)14-27(34)35/h7-9,11-12,17,19-25,28,36,38H,10,13-16H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22+,23+,24-,25+,28+,30+/m0/s1
• InChIKey: IUEAQIHFZAHMMU-RVFNAMQKSA-N
• XLogP: 3.28
• TPSA: 151.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.15
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid?

The IUPAC name of 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid (CID 162919640) is 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid is CC(C=C[C@H]1O[C@H](CC(=O)O)C[C@@](O)(CCl)[C@@H]1O)=CC[C@@H]1O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(=O)C(C)C)C[C@@H]1C.

What is the InChIKey of 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid?

The InChIKey is IUEAQIHFZAHMMU-RVFNAMQKSA-N. The full InChI is InChI=1S/C30H46ClNO9/c1-17(2)29(37)39-20(5)9-12-26(33)32-23-13-19(4)24(40-21(23)6)10-7-18(3)8-11-25-28(36)30(38,16-31)15-22(41-25)14-27(34)35/h7-9,11-12,17,19-25,28,36,38H,10,13-16H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22+,23+,24-,25+,28+,30+/m0/s1.

What are the key properties of 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid?

2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid has a molecular weight of 600.15 g/mol, XLogP of 3.28, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid is sourced from PubChem (CID 162919640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).