CID 135042567

C29H33O5 — CID 135042567

IUPAC—
SMILESC#CC(OCc1ccc(OC)cc1)[C@]12C[C@H](OCc3ccccc3)[C@H](O1)C(C)(C)[C]2CC(C)=O
InChIInChI=1S/C29H33O5/c1-6-26(33-19-22-12-14-23(31-5)15-13-22)29-17-24(32-18-21-10-8-7-9-11-21)27(34-29)28(3,4)25(29)16-20(2)30/h1,7-15,24,26-27H,16-19H2,2-5H3/t24-,26?,27-,29+/m0/s1
InChIKeyOJBKOHKYEXWVGA-PTGMCNGESA-N
MW461.58 g/mol
LogP4.92
Rot. Bonds10

About CID 135042567

CID 135042567 (PubChem CID 135042567) has the molecular formula C29H33O5 and a molecular weight of 461.58 g/mol.

Molecular Properties

Compound NameCID 135042567
PubChem CID135042567
Molecular FormulaC29H33O5
Molecular Weight461.58 g/mol
Exact Mass461.23
IUPAC Name—
SMILESC#CC(OCc1ccc(OC)cc1)[C@]12C[C@H](OCc3ccccc3)[C@H](O1)C(C)(C)[C]2CC(C)=O
InChIInChI=1S/C29H33O5/c1-6-26(33-19-22-12-14-23(31-5)15-13-22)29-17-24(32-18-21-10-8-7-9-11-21)27(34-29)28(3,4)25(29)16-20(2)30/h1,7-15,24,26-27H,16-19H2,2-5H3/t24-,26?,27-,29+/m0/s1
InChIKeyOJBKOHKYEXWVGA-PTGMCNGESA-N
XLogP4.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135042567?
The IUPAC name of CID 135042567 (CID 135042567) is not available.
What is the SMILES notation for CID 135042567?
The canonical SMILES for CID 135042567 is C#CC(OCc1ccc(OC)cc1)[C@]12C[C@H](OCc3ccccc3)[C@H](O1)C(C)(C)[C]2CC(C)=O.
What is the InChIKey of CID 135042567?
The InChIKey is OJBKOHKYEXWVGA-PTGMCNGESA-N. The full InChI is InChI=1S/C29H33O5/c1-6-26(33-19-22-12-14-23(31-5)15-13-22)29-17-24(32-18-21-10-8-7-9-11-21)27(34-29)28(3,4)25(29)16-20(2)30/h1,7-15,24,26-27H,16-19H2,2-5H3/t24-,26?,27-,29+/m0/s1.
What are the key properties of CID 135042567?
CID 135042567 has a molecular weight of 461.58 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135042567 is sourced from PubChem (CID 135042567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).