CID 58701447

C18H34B2O11P2S — CID 58701447

IUPAC—
SMILES[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)(OC)OCSP(=O)(O)OC2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C18H34B2O11P2S/c1-11(2)25-8-15-14(7-18(20)29-15)31-32(21,22)34-10-27-33(23,24-5)26-9-16-13(28-12(3)4)6-17(19)30-16/h11-18H,6-10H2,1-5H3,(H,21,22)/t13?,14?,15-,16-,17-,18-,33?/m1/s1
InChIKeyYFZJODVMMCQSMY-VLGNILSOSA-N
MW542.10 g/mol
LogP2.74
Rot. Bonds15

About CID 58701447

CID 58701447 (PubChem CID 58701447) has the molecular formula C18H34B2O11P2S and a molecular weight of 542.10 g/mol.

Molecular Properties

Compound NameCID 58701447
PubChem CID58701447
Molecular FormulaC18H34B2O11P2S
Molecular Weight542.10 g/mol
Exact Mass542.15
IUPAC Name—
SMILES[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)(OC)OCSP(=O)(O)OC2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C18H34B2O11P2S/c1-11(2)25-8-15-14(7-18(20)29-15)31-32(21,22)34-10-27-33(23,24-5)26-9-16-13(28-12(3)4)6-17(19)30-16/h11-18H,6-10H2,1-5H3,(H,21,22)/t13?,14?,15-,16-,17-,18-,33?/m1/s1
InChIKeyYFZJODVMMCQSMY-VLGNILSOSA-N
XLogP2.74
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.10
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58701447?
The IUPAC name of CID 58701447 (CID 58701447) is not available.
What is the SMILES notation for CID 58701447?
The canonical SMILES for CID 58701447 is [B][C@H]1CC(OC(C)C)[C@@H](COP(=O)(OC)OCSP(=O)(O)OC2C[C@H]([B])O[C@@H]2COC(C)C)O1.
What is the InChIKey of CID 58701447?
The InChIKey is YFZJODVMMCQSMY-VLGNILSOSA-N. The full InChI is InChI=1S/C18H34B2O11P2S/c1-11(2)25-8-15-14(7-18(20)29-15)31-32(21,22)34-10-27-33(23,24-5)26-9-16-13(28-12(3)4)6-17(19)30-16/h11-18H,6-10H2,1-5H3,(H,21,22)/t13?,14?,15-,16-,17-,18-,33?/m1/s1.
What are the key properties of CID 58701447?
CID 58701447 has a molecular weight of 542.10 g/mol, XLogP of 2.74, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58701447 is sourced from PubChem (CID 58701447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).