CID 158685548

C30H40BO7 — CID 158685548

IUPAC—
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COc2cc3c(cc2OC)CO[B]3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H40BO7/c1-7-28(4)14-24(38-25(33)16-36-23-13-20-19(15-37-31-20)12-22(23)35-6)29(5)17(2)8-10-30(18(3)27(28)34)11-9-21(32)26(29)30/h7,12-13,17-18,24,26-27,34H,1,8-11,14-16H2,2-6H3/t17-,18+,24-,26+,27+,28-,29+,30+/m1/s1
InChIKeyXUCUHOBVZJWACC-VATGGSJQSA-N
MW523.46 g/mol
LogP3.76
Rot. Bonds6

About CID 158685548

CID 158685548 (PubChem CID 158685548) has the molecular formula C30H40BO7 and a molecular weight of 523.46 g/mol.

Molecular Properties

Compound NameCID 158685548
PubChem CID158685548
Molecular FormulaC30H40BO7
Molecular Weight523.46 g/mol
Exact Mass523.29
IUPAC Name—
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COc2cc3c(cc2OC)CO[B]3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H40BO7/c1-7-28(4)14-24(38-25(33)16-36-23-13-20-19(15-37-31-20)12-22(23)35-6)29(5)17(2)8-10-30(18(3)27(28)34)11-9-21(32)26(29)30/h7,12-13,17-18,24,26-27,34H,1,8-11,14-16H2,2-6H3/t17-,18+,24-,26+,27+,28-,29+,30+/m1/s1
InChIKeyXUCUHOBVZJWACC-VATGGSJQSA-N
XLogP3.76
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158685548?
The IUPAC name of CID 158685548 (CID 158685548) is not available.
What is the SMILES notation for CID 158685548?
The canonical SMILES for CID 158685548 is C=C[C@]1(C)C[C@@H](OC(=O)COc2cc3c(cc2OC)CO[B]3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of CID 158685548?
The InChIKey is XUCUHOBVZJWACC-VATGGSJQSA-N. The full InChI is InChI=1S/C30H40BO7/c1-7-28(4)14-24(38-25(33)16-36-23-13-20-19(15-37-31-20)12-22(23)35-6)29(5)17(2)8-10-30(18(3)27(28)34)11-9-21(32)26(29)30/h7,12-13,17-18,24,26-27,34H,1,8-11,14-16H2,2-6H3/t17-,18+,24-,26+,27+,28-,29+,30+/m1/s1.
What are the key properties of CID 158685548?
CID 158685548 has a molecular weight of 523.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158685548 is sourced from PubChem (CID 158685548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).