CID 168850575

C40H59N7O7 — CID 168850575

IUPAC—
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)n1
InChIInChI=1S/C40H59N7O7/c1-27-25-44(34(48)52-36(2,3)4)18-11-19-46(27)33-41-29(24-30(42-33)45-20-21-47(38(26-45)16-17-38)35(49)53-37(5,6)7)31-28-12-10-14-39(32(28)43-54-31)13-8-9-15-40(39)50-22-23-51-40/h24,27H,8-23,25-26H2,1-7H3/t27-,39-/m0/s1
InChIKeyHNEQYGZPZKJRIV-XGFTYPEHSA-N
MW749.95 g/mol
LogP6.45
Rot. Bonds3

About CID 168850575

CID 168850575 (PubChem CID 168850575) has the molecular formula C40H59N7O7 and a molecular weight of 749.95 g/mol.

Molecular Properties

Compound NameCID 168850575
PubChem CID168850575
Molecular FormulaC40H59N7O7
Molecular Weight749.95 g/mol
Exact Mass749.45
IUPAC Name—
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)n1
InChIInChI=1S/C40H59N7O7/c1-27-25-44(34(48)52-36(2,3)4)18-11-19-46(27)33-41-29(24-30(42-33)45-20-21-47(38(26-45)16-17-38)35(49)53-37(5,6)7)31-28-12-10-14-39(32(28)43-54-31)13-8-9-15-40(39)50-22-23-51-40/h24,27H,8-23,25-26H2,1-7H3/t27-,39-/m0/s1
InChIKeyHNEQYGZPZKJRIV-XGFTYPEHSA-N
XLogP6.45
TPSA135.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 168850575?
The IUPAC name of CID 168850575 (CID 168850575) is not available.
What is the SMILES notation for CID 168850575?
The canonical SMILES for CID 168850575 is C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)n1.
What is the InChIKey of CID 168850575?
The InChIKey is HNEQYGZPZKJRIV-XGFTYPEHSA-N. The full InChI is InChI=1S/C40H59N7O7/c1-27-25-44(34(48)52-36(2,3)4)18-11-19-46(27)33-41-29(24-30(42-33)45-20-21-47(38(26-45)16-17-38)35(49)53-37(5,6)7)31-28-12-10-14-39(32(28)43-54-31)13-8-9-15-40(39)50-22-23-51-40/h24,27H,8-23,25-26H2,1-7H3/t27-,39-/m0/s1.
What are the key properties of CID 168850575?
CID 168850575 has a molecular weight of 749.95 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168850575 is sourced from PubChem (CID 168850575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).