CID 178120230

C28H45BN2OS — CID 178120230

IUPAC—
SMILES[B]N1CCCC2OC3(CCC4C(=C(C)C3)CC3C4CCC4C[C@H](NSC)CCC43C)C(C)C21
InChIInChI=1S/C28H45BN2OS/c1-17-16-28(18(2)26-25(32-28)6-5-13-31(26)29)12-10-21-22-8-7-19-14-20(30-33-4)9-11-27(19,3)24(22)15-23(17)21/h18-22,24-26,30H,5-16H2,1-4H3/t18?,19?,20-,21?,22?,24?,25?,26?,27?,28?/m1/s1
InChIKeyZGPBJZWUIYPQHA-GTGAWSCRSA-N
MW468.56 g/mol
LogP5.90
Rot. Bonds2

About CID 178120230

CID 178120230 (PubChem CID 178120230) has the molecular formula C28H45BN2OS and a molecular weight of 468.56 g/mol.

Molecular Properties

Compound NameCID 178120230
PubChem CID178120230
Molecular FormulaC28H45BN2OS
Molecular Weight468.56 g/mol
Exact Mass468.33
IUPAC Name—
SMILES[B]N1CCCC2OC3(CCC4C(=C(C)C3)CC3C4CCC4C[C@H](NSC)CCC43C)C(C)C21
InChIInChI=1S/C28H45BN2OS/c1-17-16-28(18(2)26-25(32-28)6-5-13-31(26)29)12-10-21-22-8-7-19-14-20(30-33-4)9-11-27(19,3)24(22)15-23(17)21/h18-22,24-26,30H,5-16H2,1-4H3/t18?,19?,20-,21?,22?,24?,25?,26?,27?,28?/m1/s1
InChIKeyZGPBJZWUIYPQHA-GTGAWSCRSA-N
XLogP5.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 178120230 with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide
CID 146561940
4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]
CID 178120239
(3R,3'R,3'aS,4aR,6bS,7'aR,9S,12aS,12bS)-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CID 71080969
(3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-amine;methane
CID 143831338
N-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl]-2,2-dimethylpropanamide
CID 78003699
(3R,3'R,3'aS,4aR,6'S,6aR,6bS,12aS,12bS)-3',6',11,12b-tetramethyl-3-(sulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]
CID 146886805
(3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 90138747
(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
CID 58054757
[3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium
CID 90999271
(3R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-amine
CID 169026715
(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-amine
CID 152786600
4'-acetyl-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 90852873

Frequently Asked Questions

What is the IUPAC name of CID 178120230?
The IUPAC name of CID 178120230 (CID 178120230) is not available.
What is the SMILES notation for CID 178120230?
The canonical SMILES for CID 178120230 is [B]N1CCCC2OC3(CCC4C(=C(C)C3)CC3C4CCC4C[C@H](NSC)CCC43C)C(C)C21.
What is the InChIKey of CID 178120230?
The InChIKey is ZGPBJZWUIYPQHA-GTGAWSCRSA-N. The full InChI is InChI=1S/C28H45BN2OS/c1-17-16-28(18(2)26-25(32-28)6-5-13-31(26)29)12-10-21-22-8-7-19-14-20(30-33-4)9-11-27(19,3)24(22)15-23(17)21/h18-22,24-26,30H,5-16H2,1-4H3/t18?,19?,20-,21?,22?,24?,25?,26?,27?,28?/m1/s1.
What are the key properties of CID 178120230?
CID 178120230 has a molecular weight of 468.56 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178120230 is sourced from PubChem (CID 178120230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).