CID 161342763

C66H87BN5O9Si — CID 161342763

IUPAC—
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CNCc1ccc(OC)nc1.COc1ccc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cn1.[B]
InChIInChI=1S/C30H43NO5Si.C28H32N2O3.C8H12N2O.B/c1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-30(19-22-11-15-26(33-2)29-18-22)28(32)24-12-8-20(9-13-24)16-21-10-14-25(17-21)27(31)23-6-4-3-5-7-23;1-9-5-7-3-4-8(11-2)10-6-7;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);3-9,11-13,15,18,21,25,27,31H,10,14,16-17,19H2,1-2H3;3-4,6,9H,5H2,1-2H3;/t24-,25+,26+;21-,25-,27+;;/m00../s1
InChIKeyOVIPGCDDKHQLTP-YANAKONPSA-N
MW1133.35 g/mol
LogP12.94
Rot. Bonds18

About CID 161342763

CID 161342763 (PubChem CID 161342763) has the molecular formula C66H87BN5O9Si and a molecular weight of 1133.35 g/mol.

Molecular Properties

Compound NameCID 161342763
PubChem CID161342763
Molecular FormulaC66H87BN5O9Si
Molecular Weight1133.35 g/mol
Exact Mass1132.64
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CNCc1ccc(OC)nc1.COc1ccc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cn1.[B]
InChIInChI=1S/C30H43NO5Si.C28H32N2O3.C8H12N2O.B/c1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-30(19-22-11-15-26(33-2)29-18-22)28(32)24-12-8-20(9-13-24)16-21-10-14-25(17-21)27(31)23-6-4-3-5-7-23;1-9-5-7-3-4-8(11-2)10-6-7;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);3-9,11-13,15,18,21,25,27,31H,10,14,16-17,19H2,1-2H3;3-4,6,9H,5H2,1-2H3;/t24-,25+,26+;21-,25-,27+;;/m00../s1
InChIKeyOVIPGCDDKHQLTP-YANAKONPSA-N
XLogP12.94
TPSA172.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.35
LogP ≤ 512.94
H-Bond Donors ≤ 53
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 161342763?
The IUPAC name of CID 161342763 (CID 161342763) is not available.
What is the SMILES notation for CID 161342763?
The canonical SMILES for CID 161342763 is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CNCc1ccc(OC)nc1.COc1ccc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cn1.[B].
What is the InChIKey of CID 161342763?
The InChIKey is OVIPGCDDKHQLTP-YANAKONPSA-N. The full InChI is InChI=1S/C30H43NO5Si.C28H32N2O3.C8H12N2O.B/c1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-30(19-22-11-15-26(33-2)29-18-22)28(32)24-12-8-20(9-13-24)16-21-10-14-25(17-21)27(31)23-6-4-3-5-7-23;1-9-5-7-3-4-8(11-2)10-6-7;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);3-9,11-13,15,18,21,25,27,31H,10,14,16-17,19H2,1-2H3;3-4,6,9H,5H2,1-2H3;/t24-,25+,26+;21-,25-,27+;;/m00../s1.
What are the key properties of CID 161342763?
CID 161342763 has a molecular weight of 1133.35 g/mol, XLogP of 12.94, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161342763 is sourced from PubChem (CID 161342763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).