CID 137326639

C27H34O10 — CID 137326639

IUPAC—
SMILESCOC(=O)[C@@H]1O[C@@]12[C@](C)(C(=O)c1ccoc1)CCC1[C@@H](C)OC3(OC4CC(=O)OC(C)(C)C4C3O)[C@]12C
InChIInChI=1S/C27H34O10/c1-13-15-7-9-24(4,19(29)14-8-10-33-12-14)26(21(37-26)22(31)32-6)25(15,5)27(34-13)20(30)18-16(35-27)11-17(28)36-23(18,2)3/h8,10,12-13,15-16,18,20-21,30H,7,9,11H2,1-6H3/t13-,15?,16?,18?,20?,21+,24+,25-,26-,27?/m1/s1
InChIKeyXDGKUEYAPOSPHF-HGIRFSONSA-N
MW518.56 g/mol
LogP2.41
Rot. Bonds3

About CID 137326639

CID 137326639 (PubChem CID 137326639) has the molecular formula C27H34O10 and a molecular weight of 518.56 g/mol.

Molecular Properties

Compound NameCID 137326639
PubChem CID137326639
Molecular FormulaC27H34O10
Molecular Weight518.56 g/mol
Exact Mass518.22
IUPAC Name—
SMILESCOC(=O)[C@@H]1O[C@@]12[C@](C)(C(=O)c1ccoc1)CCC1[C@@H](C)OC3(OC4CC(=O)OC(C)(C)C4C3O)[C@]12C
InChIInChI=1S/C27H34O10/c1-13-15-7-9-24(4,19(29)14-8-10-33-12-14)26(21(37-26)22(31)32-6)25(15,5)27(34-13)20(30)18-16(35-27)11-17(28)36-23(18,2)3/h8,10,12-13,15-16,18,20-21,30H,7,9,11H2,1-6H3/t13-,15?,16?,18?,20?,21+,24+,25-,26-,27?/m1/s1
InChIKeyXDGKUEYAPOSPHF-HGIRFSONSA-N
XLogP2.41
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 137326639?
The IUPAC name of CID 137326639 (CID 137326639) is not available.
What is the SMILES notation for CID 137326639?
The canonical SMILES for CID 137326639 is COC(=O)[C@@H]1O[C@@]12[C@](C)(C(=O)c1ccoc1)CCC1[C@@H](C)OC3(OC4CC(=O)OC(C)(C)C4C3O)[C@]12C.
What is the InChIKey of CID 137326639?
The InChIKey is XDGKUEYAPOSPHF-HGIRFSONSA-N. The full InChI is InChI=1S/C27H34O10/c1-13-15-7-9-24(4,19(29)14-8-10-33-12-14)26(21(37-26)22(31)32-6)25(15,5)27(34-13)20(30)18-16(35-27)11-17(28)36-23(18,2)3/h8,10,12-13,15-16,18,20-21,30H,7,9,11H2,1-6H3/t13-,15?,16?,18?,20?,21+,24+,25-,26-,27?/m1/s1.
What are the key properties of CID 137326639?
CID 137326639 has a molecular weight of 518.56 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137326639 is sourced from PubChem (CID 137326639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).