CID 163034613

C34H50O12 — CID 163034613

IUPAC—
SMILESCC(=O)OC1C(OC(=O)CC(C)C)C2(COC(=O)C2)OC2(C)CC(OC(C)=O)C3(C)C(C(OC(=O)CC(C)C)CCC34CO4)C12C
InChIInChI=1S/C34H50O12/c1-18(2)12-24(37)44-22-10-11-34(17-41-34)31(8)23(42-20(5)35)14-30(7)32(9,27(22)31)28(43-21(6)36)29(45-25(38)13-19(3)4)33(46-30)15-26(39)40-16-33/h18-19,22-23,27-29H,10-17H2,1-9H3
InChIKeyOCXVLQBKIPYWSG-UHFFFAOYSA-N
MW650.76 g/mol
LogP3.84
Rot. Bonds8

About CID 163034613

CID 163034613 (PubChem CID 163034613) has the molecular formula C34H50O12 and a molecular weight of 650.76 g/mol.

Molecular Properties

Compound NameCID 163034613
PubChem CID163034613
Molecular FormulaC34H50O12
Molecular Weight650.76 g/mol
Exact Mass650.33
IUPAC Name—
SMILESCC(=O)OC1C(OC(=O)CC(C)C)C2(COC(=O)C2)OC2(C)CC(OC(C)=O)C3(C)C(C(OC(=O)CC(C)C)CCC34CO4)C12C
InChIInChI=1S/C34H50O12/c1-18(2)12-24(37)44-22-10-11-34(17-41-34)31(8)23(42-20(5)35)14-30(7)32(9,27(22)31)28(43-21(6)36)29(45-25(38)13-19(3)4)33(46-30)15-26(39)40-16-33/h18-19,22-23,27-29H,10-17H2,1-9H3
InChIKeyOCXVLQBKIPYWSG-UHFFFAOYSA-N
XLogP3.84
TPSA153.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163034613?
The IUPAC name of CID 163034613 (CID 163034613) is not available.
What is the SMILES notation for CID 163034613?
The canonical SMILES for CID 163034613 is CC(=O)OC1C(OC(=O)CC(C)C)C2(COC(=O)C2)OC2(C)CC(OC(C)=O)C3(C)C(C(OC(=O)CC(C)C)CCC34CO4)C12C.
What is the InChIKey of CID 163034613?
The InChIKey is OCXVLQBKIPYWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O12/c1-18(2)12-24(37)44-22-10-11-34(17-41-34)31(8)23(42-20(5)35)14-30(7)32(9,27(22)31)28(43-21(6)36)29(45-25(38)13-19(3)4)33(46-30)15-26(39)40-16-33/h18-19,22-23,27-29H,10-17H2,1-9H3.
What are the key properties of CID 163034613?
CID 163034613 has a molecular weight of 650.76 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163034613 is sourced from PubChem (CID 163034613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).