CID 58700858

C27H36O4 — CID 58700858

IUPAC—
SMILESCC1(C)COC2(C=C3C=C[C@@H]4C(=CC[C@@]5(C)[C@H]4CC[C@@]54CCC(=O)O4)[C@@]3(C)CC2)OC1
InChIInChI=1S/C27H36O4/c1-23(2)16-29-27(30-17-23)14-13-24(3)18(15-27)5-6-19-20(24)7-10-25(4)21(19)8-11-26(25)12-9-22(28)31-26/h5-7,15,19,21H,8-14,16-17H2,1-4H3/t19-,21+,24+,25+,26-/m1/s1
InChIKeyUKLSWLBSGYNOPX-XMGRCGEDSA-N
MW424.58 g/mol
LogP5.49
Rot. Bonds

About CID 58700858

CID 58700858 (PubChem CID 58700858) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol.

Molecular Properties

Compound NameCID 58700858
PubChem CID58700858
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name—
SMILESCC1(C)COC2(C=C3C=C[C@@H]4C(=CC[C@@]5(C)[C@H]4CC[C@@]54CCC(=O)O4)[C@@]3(C)CC2)OC1
InChIInChI=1S/C27H36O4/c1-23(2)16-29-27(30-17-23)14-13-24(3)18(15-27)5-6-19-20(24)7-10-25(4)21(19)8-11-26(25)12-9-22(28)31-26/h5-7,15,19,21H,8-14,16-17H2,1-4H3/t19-,21+,24+,25+,26-/m1/s1
InChIKeyUKLSWLBSGYNOPX-XMGRCGEDSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58700858?
The IUPAC name of CID 58700858 (CID 58700858) is not available.
What is the SMILES notation for CID 58700858?
The canonical SMILES for CID 58700858 is CC1(C)COC2(C=C3C=C[C@@H]4C(=CC[C@@]5(C)[C@H]4CC[C@@]54CCC(=O)O4)[C@@]3(C)CC2)OC1.
What is the InChIKey of CID 58700858?
The InChIKey is UKLSWLBSGYNOPX-XMGRCGEDSA-N. The full InChI is InChI=1S/C27H36O4/c1-23(2)16-29-27(30-17-23)14-13-24(3)18(15-27)5-6-19-20(24)7-10-25(4)21(19)8-11-26(25)12-9-22(28)31-26/h5-7,15,19,21H,8-14,16-17H2,1-4H3/t19-,21+,24+,25+,26-/m1/s1.
What are the key properties of CID 58700858?
CID 58700858 has a molecular weight of 424.58 g/mol, XLogP of 5.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58700858 is sourced from PubChem (CID 58700858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).