CID 58834251

C26H32O6 — CID 58834251

IUPAC—
SMILESCOC(=O)C1C2C3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C[C@@H]3O[C@@]23[C@@]2(C)CCC(=O)C=C2C12CC2
InChIInChI=1S/C26H32O6/c1-22-7-4-14(27)12-16(22)24(10-11-24)20(21(29)30-3)19-15-5-8-25(9-6-18(28)32-25)23(15,2)13-17-26(19,22)31-17/h12,15,17,19-20H,4-11,13H2,1-3H3/t15?,17-,19?,20?,22-,23-,25+,26+/m0/s1
InChIKeyNBGRPRRUNJCREX-YBSSEVBSSA-N
MW440.54 g/mol
LogP3.51
Rot. Bonds1

About CID 58834251

CID 58834251 (PubChem CID 58834251) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol.

Molecular Properties

Compound NameCID 58834251
PubChem CID58834251
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name—
SMILESCOC(=O)C1C2C3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C[C@@H]3O[C@@]23[C@@]2(C)CCC(=O)C=C2C12CC2
InChIInChI=1S/C26H32O6/c1-22-7-4-14(27)12-16(22)24(10-11-24)20(21(29)30-3)19-15-5-8-25(9-6-18(28)32-25)23(15,2)13-17-26(19,22)31-17/h12,15,17,19-20H,4-11,13H2,1-3H3/t15?,17-,19?,20?,22-,23-,25+,26+/m0/s1
InChIKeyNBGRPRRUNJCREX-YBSSEVBSSA-N
XLogP3.51
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58834251?
The IUPAC name of CID 58834251 (CID 58834251) is not available.
What is the SMILES notation for CID 58834251?
The canonical SMILES for CID 58834251 is COC(=O)C1C2C3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C[C@@H]3O[C@@]23[C@@]2(C)CCC(=O)C=C2C12CC2.
What is the InChIKey of CID 58834251?
The InChIKey is NBGRPRRUNJCREX-YBSSEVBSSA-N. The full InChI is InChI=1S/C26H32O6/c1-22-7-4-14(27)12-16(22)24(10-11-24)20(21(29)30-3)19-15-5-8-25(9-6-18(28)32-25)23(15,2)13-17-26(19,22)31-17/h12,15,17,19-20H,4-11,13H2,1-3H3/t15?,17-,19?,20?,22-,23-,25+,26+/m0/s1.
What are the key properties of CID 58834251?
CID 58834251 has a molecular weight of 440.54 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58834251 is sourced from PubChem (CID 58834251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).