CID 162942324

C31H42O3 — CID 162942324

IUPAC—
SMILESCO[C@H]1CC(=O)[C@H]2[C@@H]3[C@H]4CC[C@@]5(CC[C@@]6(CC[C@@H](Cc7ccccc7)C6)C5)[C@@]3(C)[C@@](C)(C4)[C@]12O
InChIInChI=1S/C31H42O3/c1-27-18-22-10-12-30(28(27,2)25(22)26-23(32)16-24(34-3)31(26,27)33)14-13-29(19-30)11-9-21(17-29)15-20-7-5-4-6-8-20/h4-8,21-22,24-26,33H,9-19H2,1-3H3/t21-,22-,24-,25-,26-,27+,28+,29+,30-,31-/m0/s1
InChIKeySEVBRRPKEPMYSN-WYGDPLAJSA-N
MW462.67 g/mol
LogP5.98
Rot. Bonds3

About CID 162942324

CID 162942324 (PubChem CID 162942324) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol.

Molecular Properties

Compound NameCID 162942324
PubChem CID162942324
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Name—
SMILESCO[C@H]1CC(=O)[C@H]2[C@@H]3[C@H]4CC[C@@]5(CC[C@@]6(CC[C@@H](Cc7ccccc7)C6)C5)[C@@]3(C)[C@@](C)(C4)[C@]12O
InChIInChI=1S/C31H42O3/c1-27-18-22-10-12-30(28(27,2)25(22)26-23(32)16-24(34-3)31(26,27)33)14-13-29(19-30)11-9-21(17-29)15-20-7-5-4-6-8-20/h4-8,21-22,24-26,33H,9-19H2,1-3H3/t21-,22-,24-,25-,26-,27+,28+,29+,30-,31-/m0/s1
InChIKeySEVBRRPKEPMYSN-WYGDPLAJSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 162942324?
The IUPAC name of CID 162942324 (CID 162942324) is not available.
What is the SMILES notation for CID 162942324?
The canonical SMILES for CID 162942324 is CO[C@H]1CC(=O)[C@H]2[C@@H]3[C@H]4CC[C@@]5(CC[C@@]6(CC[C@@H](Cc7ccccc7)C6)C5)[C@@]3(C)[C@@](C)(C4)[C@]12O.
What is the InChIKey of CID 162942324?
The InChIKey is SEVBRRPKEPMYSN-WYGDPLAJSA-N. The full InChI is InChI=1S/C31H42O3/c1-27-18-22-10-12-30(28(27,2)25(22)26-23(32)16-24(34-3)31(26,27)33)14-13-29(19-30)11-9-21(17-29)15-20-7-5-4-6-8-20/h4-8,21-22,24-26,33H,9-19H2,1-3H3/t21-,22-,24-,25-,26-,27+,28+,29+,30-,31-/m0/s1.
What are the key properties of CID 162942324?
CID 162942324 has a molecular weight of 462.67 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162942324 is sourced from PubChem (CID 162942324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).