2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid

C32H50N2O9 — CID 134549983

About 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid

2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid (PubChem CID 134549983) has the molecular formula C32H50N2O9 and a molecular weight of 606.76 g/mol. Its IUPAC name is 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
• PubChem CID: 134549983
• Molecular Formula: C32H50N2O9
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.35
• IUPAC Name: 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
• SMILES: C/C(=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCCCC2)C[C@@H]1C)CC[C@H]1O[C@H](CC(=O)O)C[C@@]2(CO2)C1O
• InChI: InChI=1S/C32H50N2O9/c1-20(9-12-27-30(38)32(19-40-32)18-24(43-27)17-29(36)37)8-11-26-21(2)16-25(23(4)42-26)33-28(35)13-10-22(3)41-31(39)34-14-6-5-7-15-34/h8,10,13,21-27,30,38H,5-7,9,11-12,14-19H2,1-4H3,(H,33,35)(H,36,37)/b13-10-,20-8+/t21-,22-,23+,24+,25+,26-,27+,30?,32+/m0/s1
• InChIKey: OSCBTFHLSIJQPT-KGGCNRANSA-N
• XLogP: 3.73
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid (CID 134549983) is 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid is C/C(=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCCCC2)C[C@@H]1C)CC[C@H]1O[C@H](CC(=O)O)C[C@@]2(CO2)C1O.

What is the InChIKey of 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?

The InChIKey is OSCBTFHLSIJQPT-KGGCNRANSA-N. The full InChI is InChI=1S/C32H50N2O9/c1-20(9-12-27-30(38)32(19-40-32)18-24(43-27)17-29(36)37)8-11-26-21(2)16-25(23(4)42-26)33-28(35)13-10-22(3)41-31(39)34-14-6-5-7-15-34/h8,10,13,21-27,30,38H,5-7,9,11-12,14-19H2,1-4H3,(H,33,35)(H,36,37)/b13-10-,20-8+/t21-,22-,23+,24+,25+,26-,27+,30?,32+/m0/s1.

What are the key properties of 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?

2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid has a molecular weight of 606.76 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(piperidine-1-carbonyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid is sourced from PubChem (CID 134549983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).