2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate

C24H40N2O10 — CID 90761403

IUPAC2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)OCC(C)(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C=O
InChIInChI=1S/C24H40N2O10/c1-23(2,3)13-35-22(33)36-14-7-8-15(20(31)25-11-14)26-21(32)19(34-6)18(30)17(29)16(28)9-10-24(4,5)12-27/h9-10,12,14-19,28-30H,7-8,11,13H2,1-6H3,(H,25,31)(H,26,32)/t14-,15+,16-,17+,18-,19-/m1/s1
InChIKeyKOTVMRYBLPMRJL-JWXAEQQXSA-N
MW516.59 g/mol
LogP-0.17
Rot. Bonds11

About 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate

2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate (PubChem CID 90761403) has the molecular formula C24H40N2O10 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate.

Molecular Properties

Compound Name2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate
PubChem CID90761403
Molecular FormulaC24H40N2O10
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Name2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)OCC(C)(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C=O
InChIInChI=1S/C24H40N2O10/c1-23(2,3)13-35-22(33)36-14-7-8-15(20(31)25-11-14)26-21(32)19(34-6)18(30)17(29)16(28)9-10-24(4,5)12-27/h9-10,12,14-19,28-30H,7-8,11,13H2,1-6H3,(H,25,31)(H,26,32)/t14-,15+,16-,17+,18-,19-/m1/s1
InChIKeyKOTVMRYBLPMRJL-JWXAEQQXSA-N
XLogP-0.17
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate?
The IUPAC name of 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate (CID 90761403) is 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate.
What is the SMILES notation for 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate?
The canonical SMILES for 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate is CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)OCC(C)(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C=O.
What is the InChIKey of 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate?
The InChIKey is KOTVMRYBLPMRJL-JWXAEQQXSA-N. The full InChI is InChI=1S/C24H40N2O10/c1-23(2,3)13-35-22(33)36-14-7-8-15(20(31)25-11-14)26-21(32)19(34-6)18(30)17(29)16(28)9-10-24(4,5)12-27/h9-10,12,14-19,28-30H,7-8,11,13H2,1-6H3,(H,25,31)(H,26,32)/t14-,15+,16-,17+,18-,19-/m1/s1.
What are the key properties of 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate?
2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate has a molecular weight of 516.59 g/mol, XLogP of -0.17, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] carbonate is sourced from PubChem (CID 90761403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).