CID 23631637

C40H57NO9 — CID 23631637

IUPAC—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C
InChIInChI=1S/C40H57NO9/c1-25(14-17-35(44)41-29-12-8-6-9-13-29)30-15-16-31-36-32(23-34(38(30,31)5)46-27(3)43)37(4)20-21-40(24-28(37)22-33(36)45-26(2)42)49-47-39(48-50-40)18-10-7-11-19-39/h6,8-9,12-13,25,28,30-34,36H,7,10-11,14-24H2,1-5H3,(H,41,44)/t25-,28-,30-,31+,32+,33-,34+,36+,37+,38-/m1/s1
InChIKeyHMJGFKDCNLLJRA-MYQSOYAWSA-N
MW695.89 g/mol
LogP8.05
Rot. Bonds7

About CID 23631637

CID 23631637 (PubChem CID 23631637) has the molecular formula C40H57NO9 and a molecular weight of 695.89 g/mol.

Molecular Properties

Compound NameCID 23631637
PubChem CID23631637
Molecular FormulaC40H57NO9
Molecular Weight695.89 g/mol
Exact Mass695.40
IUPAC Name—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C
InChIInChI=1S/C40H57NO9/c1-25(14-17-35(44)41-29-12-8-6-9-13-29)30-15-16-31-36-32(23-34(38(30,31)5)46-27(3)43)37(4)20-21-40(24-28(37)22-33(36)45-26(2)42)49-47-39(48-50-40)18-10-7-11-19-39/h6,8-9,12-13,25,28,30-34,36H,7,10-11,14-24H2,1-5H3,(H,41,44)/t25-,28-,30-,31+,32+,33-,34+,36+,37+,38-/m1/s1
InChIKeyHMJGFKDCNLLJRA-MYQSOYAWSA-N
XLogP8.05
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 23631637?
The IUPAC name of CID 23631637 (CID 23631637) is not available.
What is the SMILES notation for CID 23631637?
The canonical SMILES for CID 23631637 is CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C.
What is the InChIKey of CID 23631637?
The InChIKey is HMJGFKDCNLLJRA-MYQSOYAWSA-N. The full InChI is InChI=1S/C40H57NO9/c1-25(14-17-35(44)41-29-12-8-6-9-13-29)30-15-16-31-36-32(23-34(38(30,31)5)46-27(3)43)37(4)20-21-40(24-28(37)22-33(36)45-26(2)42)49-47-39(48-50-40)18-10-7-11-19-39/h6,8-9,12-13,25,28,30-34,36H,7,10-11,14-24H2,1-5H3,(H,41,44)/t25-,28-,30-,31+,32+,33-,34+,36+,37+,38-/m1/s1.
What are the key properties of CID 23631637?
CID 23631637 has a molecular weight of 695.89 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23631637 is sourced from PubChem (CID 23631637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).