CID 157307727

C110H178BN5NaO18 — CID 157307727

IUPAC—
SMILESCC(C)C(=O)N1CCO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6[C@H](O[C@@H](C=O)C[C@H]6C)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.CC(C)C(=O)N1CCO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6[C@H](O[C@@H]([C@H](O)C(C)(C)O)C[C@H]6C)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.CNC[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C(=O)C(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.[B].[C-]#N.[Na+]
InChIInChI=1S/C38H63NO7.C36H60N2O5.C35H55NO6.CN.B.Na/c1-21(2)32(42)39-16-17-44-27(19-39)46-26-12-13-37-20-38(37)15-14-35(8)28-22(3)18-23(30(40)34(6,7)43)45-29(28)31(41)36(35,9)25(38)11-10-24(37)33(26,4)5;1-21(2)31(40)38-15-16-41-27(19-38)43-26-11-12-35-20-36(35)14-13-33(6)28-22(3)17-23(18-37-8)42-29(28)30(39)34(33,7)25(36)10-9-24(35)32(26,4)5;1-20(2)30(39)36-14-15-40-26(17-36)42-25-10-11-34-19-35(34)13-12-32(6)27-21(3)16-22(18-37)41-28(27)29(38)33(32,7)24(35)9-8-23(34)31(25,4)5;1-2;;/h21-31,40-41,43H,10-20H2,1-9H3;21-30,37,39H,9-20H2,1-8H3;18,20-29,38H,8-17,19H2,1-7H3;;;/q;;;-1;;+1/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,35-,36-,37-,38+;22-,23-,24+,25+,26+,27+,28+,29+,30+,33-,34-,35-,36+;21-,22-,23+,24+,25+,26+,27+,28+,29+,32-,33-,34-,35+;;;/m111.../s1
InChIKeyWLXUEHNGVHMBDA-FBIVNHLMSA-N
MW1892.45 g/mol
LogP12.35
Rot. Bonds14

About CID 157307727

CID 157307727 (PubChem CID 157307727) has the molecular formula C110H178BN5NaO18 and a molecular weight of 1892.45 g/mol.

Molecular Properties

Compound NameCID 157307727
PubChem CID157307727
Molecular FormulaC110H178BN5NaO18
Molecular Weight1892.45 g/mol
Exact Mass1891.32
IUPAC Name—
SMILESCC(C)C(=O)N1CCO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6[C@H](O[C@@H](C=O)C[C@H]6C)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.CC(C)C(=O)N1CCO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6[C@H](O[C@@H]([C@H](O)C(C)(C)O)C[C@H]6C)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.CNC[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C(=O)C(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.[B].[C-]#N.[Na+]
InChIInChI=1S/C38H63NO7.C36H60N2O5.C35H55NO6.CN.B.Na/c1-21(2)32(42)39-16-17-44-27(19-39)46-26-12-13-37-20-38(37)15-14-35(8)28-22(3)18-23(30(40)34(6,7)43)45-29(28)31(41)36(35,9)25(38)11-10-24(37)33(26,4)5;1-21(2)31(40)38-15-16-41-27(19-38)43-26-11-12-35-20-36(35)14-13-33(6)28-22(3)17-23(18-37-8)42-29(28)30(39)34(33,7)25(36)10-9-24(35)32(26,4)5;1-20(2)30(39)36-14-15-40-26(17-36)42-25-10-11-34-19-35(34)13-12-32(6)27-21(3)16-22(18-37)41-28(27)29(38)33(32,7)24(35)9-8-23(34)31(25,4)5;1-2;;/h21-31,40-41,43H,10-20H2,1-9H3;21-30,37,39H,9-20H2,1-8H3;18,20-29,38H,8-17,19H2,1-7H3;;;/q;;;-1;;+1/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,35-,36-,37-,38+;22-,23-,24+,25+,26+,27+,28+,29+,30+,33-,34-,35-,36+;21-,22-,23+,24+,25+,26+,27+,28+,29+,32-,33-,34-,35+;;;/m111.../s1
InChIKeyWLXUEHNGVHMBDA-FBIVNHLMSA-N
XLogP12.35
TPSA298.04 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001892.45
LogP ≤ 512.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 157307727 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157307727?
The IUPAC name of CID 157307727 (CID 157307727) is not available.
What is the SMILES notation for CID 157307727?
The canonical SMILES for CID 157307727 is CC(C)C(=O)N1CCO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6[C@H](O[C@@H](C=O)C[C@H]6C)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.CC(C)C(=O)N1CCO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6[C@H](O[C@@H]([C@H](O)C(C)(C)O)C[C@H]6C)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.CNC[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C(=O)C(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.[B].[C-]#N.[Na+].
What is the InChIKey of CID 157307727?
The InChIKey is WLXUEHNGVHMBDA-FBIVNHLMSA-N. The full InChI is InChI=1S/C38H63NO7.C36H60N2O5.C35H55NO6.CN.B.Na/c1-21(2)32(42)39-16-17-44-27(19-39)46-26-12-13-37-20-38(37)15-14-35(8)28-22(3)18-23(30(40)34(6,7)43)45-29(28)31(41)36(35,9)25(38)11-10-24(37)33(26,4)5;1-21(2)31(40)38-15-16-41-27(19-38)43-26-11-12-35-20-36(35)14-13-33(6)28-22(3)17-23(18-37-8)42-29(28)30(39)34(33,7)25(36)10-9-24(35)32(26,4)5;1-20(2)30(39)36-14-15-40-26(17-36)42-25-10-11-34-19-35(34)13-12-32(6)27-21(3)16-22(18-37)41-28(27)29(38)33(32,7)24(35)9-8-23(34)31(25,4)5;1-2;;/h21-31,40-41,43H,10-20H2,1-9H3;21-30,37,39H,9-20H2,1-8H3;18,20-29,38H,8-17,19H2,1-7H3;;;/q;;;-1;;+1/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,35-,36-,37-,38+;22-,23-,24+,25+,26+,27+,28+,29+,30+,33-,34-,35-,36+;21-,22-,23+,24+,25+,26+,27+,28+,29+,32-,33-,34-,35+;;;/m111.../s1.
What are the key properties of CID 157307727?
CID 157307727 has a molecular weight of 1892.45 g/mol, XLogP of 12.35, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157307727 is sourced from PubChem (CID 157307727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).