CID 20579942

C34H41BO11 — CID 20579942

IUPAC—
SMILES[B]C1(C)C=Cc2c(C(=O)OC)c(-c3ccc(COCC(CO)(CO)CO)cc3)c3ccc(COCC(CO)(CO)CO)cc3c2O1
InChIInChI=1S/C34H41BO11/c1-32(35)10-9-26-29(31(42)43-2)28(24-6-3-22(4-7-24)12-44-20-33(14-36,15-37)16-38)25-8-5-23(11-27(25)30(26)46-32)13-45-21-34(17-39,18-40)19-41/h3-11,36-41H,12-21H2,1-2H3
InChIKeyNSUZMAAQRFMGTN-UHFFFAOYSA-N
MW636.50 g/mol
LogP1.54
Rot. Bonds16

About CID 20579942

CID 20579942 (PubChem CID 20579942) has the molecular formula C34H41BO11 and a molecular weight of 636.50 g/mol.

Molecular Properties

Compound NameCID 20579942
PubChem CID20579942
Molecular FormulaC34H41BO11
Molecular Weight636.50 g/mol
Exact Mass636.27
IUPAC Name—
SMILES[B]C1(C)C=Cc2c(C(=O)OC)c(-c3ccc(COCC(CO)(CO)CO)cc3)c3ccc(COCC(CO)(CO)CO)cc3c2O1
InChIInChI=1S/C34H41BO11/c1-32(35)10-9-26-29(31(42)43-2)28(24-6-3-22(4-7-24)12-44-20-33(14-36,15-37)16-38)25-8-5-23(11-27(25)30(26)46-32)13-45-21-34(17-39,18-40)19-41/h3-11,36-41H,12-21H2,1-2H3
InChIKeyNSUZMAAQRFMGTN-UHFFFAOYSA-N
XLogP1.54
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.50
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20579942?
The IUPAC name of CID 20579942 (CID 20579942) is not available.
What is the SMILES notation for CID 20579942?
The canonical SMILES for CID 20579942 is [B]C1(C)C=Cc2c(C(=O)OC)c(-c3ccc(COCC(CO)(CO)CO)cc3)c3ccc(COCC(CO)(CO)CO)cc3c2O1.
What is the InChIKey of CID 20579942?
The InChIKey is NSUZMAAQRFMGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BO11/c1-32(35)10-9-26-29(31(42)43-2)28(24-6-3-22(4-7-24)12-44-20-33(14-36,15-37)16-38)25-8-5-23(11-27(25)30(26)46-32)13-45-21-34(17-39,18-40)19-41/h3-11,36-41H,12-21H2,1-2H3.
What are the key properties of CID 20579942?
CID 20579942 has a molecular weight of 636.50 g/mol, XLogP of 1.54, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20579942 is sourced from PubChem (CID 20579942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).