2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

C31H52N2O8 — CID 154929159

About 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (PubChem CID 154929159) has the molecular formula C31H52N2O8 and a molecular weight of 580.76 g/mol. Its IUPAC name is 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
• PubChem CID: 154929159
• Molecular Formula: C31H52N2O8
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.37
• IUPAC Name: 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
• SMILES: CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)CC(C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCCNCC2)[C@@H]1C)[C@@H](C)O
• InChI: InChI=1S/C31H52N2O8/c1-19(18-31(6)29(41-31)22(4)28(38-7)23(5)34)10-8-11-20(2)27-21(3)25(16-24(39-27)17-26(35)36)40-30(37)33-14-9-12-32-13-15-33/h8,10-11,19,21-25,27-29,32,34H,9,12-18H2,1-7H3,(H,35,36)/b10-8+,20-11+/t19?,21-,22+,23+,24+,25+,27+,28+,29+,31+/m0/s1
• InChIKey: QBLJMCXLQZHSNO-MCSJJCKHSA-N
• XLogP: 3.77
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (CID 154929159) is 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)CC(C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCCNCC2)[C@@H]1C)[C@@H](C)O.

What is the InChIKey of 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?

The InChIKey is QBLJMCXLQZHSNO-MCSJJCKHSA-N. The full InChI is InChI=1S/C31H52N2O8/c1-19(18-31(6)29(41-31)22(4)28(38-7)23(5)34)10-8-11-20(2)27-21(3)25(16-24(39-27)17-26(35)36)40-30(37)33-14-9-12-32-13-15-33/h8,10-11,19,21-25,27-29,32,34H,9,12-18H2,1-7H3,(H,35,36)/b10-8+,20-11+/t19?,21-,22+,23+,24+,25+,27+,28+,29+,31+/m0/s1.

What are the key properties of 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?

2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid has a molecular weight of 580.76 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is sourced from PubChem (CID 154929159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).