5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium

C32H40N3O4S+ — CID 22803610

IUPAC5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CN(CCO)S(=O)(=O)c3cccc4c(O)c([N+]#N)ccc34)CCC[C@]21C
InChIInChI=1S/C32H39N3O4S/c1-21(2)22-9-12-26-23(19-22)10-14-29-31(3,15-6-16-32(26,29)4)20-35(17-18-36)40(38,39)28-8-5-7-25-24(28)11-13-27(34-33)30(25)37/h5,7-9,11-13,19,21,29,36H,6,10,14-18,20H2,1-4H3/p+1/t29-,31+,32+/m0/s1
InChIKeyQSPPZBIHKJJQSO-JIZBBPSKSA-O
MW562.76 g/mol
LogP6.85
Rot. Bonds7

About 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium

5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium (PubChem CID 22803610) has the molecular formula C32H40N3O4S+ and a molecular weight of 562.76 g/mol. Its IUPAC name is 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium.

Molecular Properties

Compound Name5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium
PubChem CID22803610
Molecular FormulaC32H40N3O4S+
Molecular Weight562.76 g/mol
Exact Mass562.27
IUPAC Name5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CN(CCO)S(=O)(=O)c3cccc4c(O)c([N+]#N)ccc34)CCC[C@]21C
InChIInChI=1S/C32H39N3O4S/c1-21(2)22-9-12-26-23(19-22)10-14-29-31(3,15-6-16-32(26,29)4)20-35(17-18-36)40(38,39)28-8-5-7-25-24(28)11-13-27(34-33)30(25)37/h5,7-9,11-13,19,21,29,36H,6,10,14-18,20H2,1-4H3/p+1/t29-,31+,32+/m0/s1
InChIKeyQSPPZBIHKJJQSO-JIZBBPSKSA-O
XLogP6.85
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium 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 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium?
The IUPAC name of 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium (CID 22803610) is 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium.
What is the SMILES notation for 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium?
The canonical SMILES for 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CN(CCO)S(=O)(=O)c3cccc4c(O)c([N+]#N)ccc34)CCC[C@]21C.
What is the InChIKey of 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium?
The InChIKey is QSPPZBIHKJJQSO-JIZBBPSKSA-O. The full InChI is InChI=1S/C32H39N3O4S/c1-21(2)22-9-12-26-23(19-22)10-14-29-31(3,15-6-16-32(26,29)4)20-35(17-18-36)40(38,39)28-8-5-7-25-24(28)11-13-27(34-33)30(25)37/h5,7-9,11-13,19,21,29,36H,6,10,14-18,20H2,1-4H3/p+1/t29-,31+,32+/m0/s1.
What are the key properties of 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium?
5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium has a molecular weight of 562.76 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(2-hydroxyethyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium is sourced from PubChem (CID 22803610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).