CID 118719785

C38H50O7 — CID 118719785

IUPAC—
SMILESC[C@@H]1C[C@]2(C[C@@H](C)[C@@]3(CC[C@]4(C)[C@]3(C)CC[C@@]35O[C@@]43[C@@H](OC(=O)Cc3ccccc3)C[C@H]3C(C)(C)C(=O)CC[C@@]35C)O2)OC1=O
InChIInChI=1S/C38H50O7/c1-23-21-35(43-30(23)41)22-24(2)36(44-35)17-15-34(7)33(36,6)16-18-37-32(5)14-13-27(39)31(3,4)26(32)20-28(38(34,37)45-37)42-29(40)19-25-11-9-8-10-12-25/h8-12,23-24,26,28H,13-22H2,1-7H3/t23-,24-,26+,28+,32+,33+,34-,35+,36-,37+,38+/m1/s1
InChIKeyKMYRSXWWSSXABO-VVRGCLTLSA-N
MW618.81 g/mol
LogP6.74
Rot. Bonds3

About CID 118719785

CID 118719785 (PubChem CID 118719785) has the molecular formula C38H50O7 and a molecular weight of 618.81 g/mol.

Molecular Properties

Compound NameCID 118719785
PubChem CID118719785
Molecular FormulaC38H50O7
Molecular Weight618.81 g/mol
Exact Mass618.36
IUPAC Name—
SMILESC[C@@H]1C[C@]2(C[C@@H](C)[C@@]3(CC[C@]4(C)[C@]3(C)CC[C@@]35O[C@@]43[C@@H](OC(=O)Cc3ccccc3)C[C@H]3C(C)(C)C(=O)CC[C@@]35C)O2)OC1=O
InChIInChI=1S/C38H50O7/c1-23-21-35(43-30(23)41)22-24(2)36(44-35)17-15-34(7)33(36,6)16-18-37-32(5)14-13-27(39)31(3,4)26(32)20-28(38(34,37)45-37)42-29(40)19-25-11-9-8-10-12-25/h8-12,23-24,26,28H,13-22H2,1-7H3/t23-,24-,26+,28+,32+,33+,34-,35+,36-,37+,38+/m1/s1
InChIKeyKMYRSXWWSSXABO-VVRGCLTLSA-N
XLogP6.74
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 118719785 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 118719785?
The IUPAC name of CID 118719785 (CID 118719785) is not available.
What is the SMILES notation for CID 118719785?
The canonical SMILES for CID 118719785 is C[C@@H]1C[C@]2(C[C@@H](C)[C@@]3(CC[C@]4(C)[C@]3(C)CC[C@@]35O[C@@]43[C@@H](OC(=O)Cc3ccccc3)C[C@H]3C(C)(C)C(=O)CC[C@@]35C)O2)OC1=O.
What is the InChIKey of CID 118719785?
The InChIKey is KMYRSXWWSSXABO-VVRGCLTLSA-N. The full InChI is InChI=1S/C38H50O7/c1-23-21-35(43-30(23)41)22-24(2)36(44-35)17-15-34(7)33(36,6)16-18-37-32(5)14-13-27(39)31(3,4)26(32)20-28(38(34,37)45-37)42-29(40)19-25-11-9-8-10-12-25/h8-12,23-24,26,28H,13-22H2,1-7H3/t23-,24-,26+,28+,32+,33+,34-,35+,36-,37+,38+/m1/s1.
What are the key properties of CID 118719785?
CID 118719785 has a molecular weight of 618.81 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118719785 is sourced from PubChem (CID 118719785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).