2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid

C31H52N2O8 — CID 162711746

IUPAC2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid
SMILESCO[C@H]([C@@H](C)[C@H]1OC1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCN(C)CC2)[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C31H52N2O8/c1-19(18-31(6)29(41-31)22(4)28(38-8)23(5)34)10-9-11-20(2)27-21(3)25(16-24(39-27)17-26(35)36)40-30(37)33-14-12-32(7)13-15-33/h9-11,19,21-25,27-29,34H,12-18H2,1-8H3,(H,35,36)/b10-9+,20-11+/t19-,21+,22-,23-,24-,25-,27-,28-,29-,31?/m1/s1
InChIKeyXETIXQDYIKVJQT-CMXYMVAUSA-N
MW580.76 g/mol
LogP3.73
Rot. Bonds12

About 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid

2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid (PubChem CID 162711746) has the molecular formula C31H52N2O8 and a molecular weight of 580.76 g/mol. Its IUPAC name is 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid
PubChem CID162711746
Molecular FormulaC31H52N2O8
Molecular Weight580.76 g/mol
Exact Mass580.37
IUPAC Name2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid
SMILESCO[C@H]([C@@H](C)[C@H]1OC1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCN(C)CC2)[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C31H52N2O8/c1-19(18-31(6)29(41-31)22(4)28(38-8)23(5)34)10-9-11-20(2)27-21(3)25(16-24(39-27)17-26(35)36)40-30(37)33-14-12-32(7)13-15-33/h9-11,19,21-25,27-29,34H,12-18H2,1-8H3,(H,35,36)/b10-9+,20-11+/t19-,21+,22-,23-,24-,25-,27-,28-,29-,31?/m1/s1
InChIKeyXETIXQDYIKVJQT-CMXYMVAUSA-N
XLogP3.73
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid (CID 162711746) is 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid is CO[C@H]([C@@H](C)[C@H]1OC1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCN(C)CC2)[C@@H]1C)[C@@H](C)O.
What is the InChIKey of 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid?
The InChIKey is XETIXQDYIKVJQT-CMXYMVAUSA-N. The full InChI is InChI=1S/C31H52N2O8/c1-19(18-31(6)29(41-31)22(4)28(38-8)23(5)34)10-9-11-20(2)27-21(3)25(16-24(39-27)17-26(35)36)40-30(37)33-14-12-32(7)13-15-33/h9-11,19,21-25,27-29,34H,12-18H2,1-8H3,(H,35,36)/b10-9+,20-11+/t19-,21+,22-,23-,24-,25-,27-,28-,29-,31?/m1/s1.
What are the key properties of 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid?
2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid has a molecular weight of 580.76 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid is sourced from PubChem (CID 162711746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).