CID 59893580

C27H39B3NO6S+ — CID 59893580

IUPAC—
SMILES[B]O[C@H]1[C@@H](C)CCC[C@@]2(C)OC2C[C@@H](/C(C)=C/c2csc(C)[n+]2[B])OC(=O)C[C@H](O[B])C(C)(C)C(=O)[C@@H]1C
InChIInChI=1S/C27H39B3NO6S/c1-15-9-8-10-27(7)22(35-27)12-20(16(2)11-19-14-38-18(4)31(19)28)34-23(32)13-21(36-29)26(5,6)25(33)17(3)24(15)37-30/h11,14-15,17,20-22,24H,8-10,12-13H2,1-7H3/q+1/b16-11+/t15-,17+,20-,21-,22?,24-,27+/m0/s1
InChIKeyXIYZUNMNWFCRTI-ITERPUOLSA-N
MW538.11 g/mol
LogP3.52
Rot. Bonds4

About CID 59893580

CID 59893580 (PubChem CID 59893580) has the molecular formula C27H39B3NO6S+ and a molecular weight of 538.11 g/mol.

Molecular Properties

Compound NameCID 59893580
PubChem CID59893580
Molecular FormulaC27H39B3NO6S+
Molecular Weight538.11 g/mol
Exact Mass538.28
IUPAC Name—
SMILES[B]O[C@H]1[C@@H](C)CCC[C@@]2(C)OC2C[C@@H](/C(C)=C/c2csc(C)[n+]2[B])OC(=O)C[C@H](O[B])C(C)(C)C(=O)[C@@H]1C
InChIInChI=1S/C27H39B3NO6S/c1-15-9-8-10-27(7)22(35-27)12-20(16(2)11-19-14-38-18(4)31(19)28)34-23(32)13-21(36-29)26(5,6)25(33)17(3)24(15)37-30/h11,14-15,17,20-22,24H,8-10,12-13H2,1-7H3/q+1/b16-11+/t15-,17+,20-,21-,22?,24-,27+/m0/s1
InChIKeyXIYZUNMNWFCRTI-ITERPUOLSA-N
XLogP3.52
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.11
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 59893580?
The IUPAC name of CID 59893580 (CID 59893580) is not available.
What is the SMILES notation for CID 59893580?
The canonical SMILES for CID 59893580 is [B]O[C@H]1[C@@H](C)CCC[C@@]2(C)OC2C[C@@H](/C(C)=C/c2csc(C)[n+]2[B])OC(=O)C[C@H](O[B])C(C)(C)C(=O)[C@@H]1C.
What is the InChIKey of CID 59893580?
The InChIKey is XIYZUNMNWFCRTI-ITERPUOLSA-N. The full InChI is InChI=1S/C27H39B3NO6S/c1-15-9-8-10-27(7)22(35-27)12-20(16(2)11-19-14-38-18(4)31(19)28)34-23(32)13-21(36-29)26(5,6)25(33)17(3)24(15)37-30/h11,14-15,17,20-22,24H,8-10,12-13H2,1-7H3/q+1/b16-11+/t15-,17+,20-,21-,22?,24-,27+/m0/s1.
What are the key properties of CID 59893580?
CID 59893580 has a molecular weight of 538.11 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59893580 is sourced from PubChem (CID 59893580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).