CID 58701446

C18H33B2O11P2S- — CID 58701446

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)/p-1/t13?,14?,15-,16-,17-,18-,33?/m1/s1
InChIKeyYFZJODVMMCQSMY-VLGNILSOSA-M
MW541.09 g/mol
LogP2.10
Rot. Bonds15

About CID 58701446

CID 58701446 (PubChem CID 58701446) has the molecular formula C18H33B2O11P2S- and a molecular weight of 541.09 g/mol.

Molecular Properties

Compound NameCID 58701446
PubChem CID58701446
Molecular FormulaC18H33B2O11P2S-
Molecular Weight541.09 g/mol
Exact Mass541.14
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)/p-1/t13?,14?,15-,16-,17-,18-,33?/m1/s1
InChIKeyYFZJODVMMCQSMY-VLGNILSOSA-M
XLogP2.10
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.09
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 58701446?
The IUPAC name of CID 58701446 (CID 58701446) is not available.
What is the SMILES notation for CID 58701446?
The canonical SMILES for CID 58701446 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 58701446?
The InChIKey is YFZJODVMMCQSMY-VLGNILSOSA-M. 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)/p-1/t13?,14?,15-,16-,17-,18-,33?/m1/s1.
What are the key properties of CID 58701446?
CID 58701446 has a molecular weight of 541.09 g/mol, XLogP of 2.10, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58701446 is sourced from PubChem (CID 58701446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).