N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide

C32H48N2O4S — CID 22807634

IUPACN'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(NNS(=O)(=O)c3ccc(C)cc3)CC[C@@H]21
InChIInChI=1S/C32H48N2O4S/c1-7-8-9-10-19-31(3,4)23-20-28(35)30-26-17-13-24(14-18-27(26)32(5,6)38-29(30)21-23)33-34-39(36,37)25-15-11-22(2)12-16-25/h11-12,15-16,20-21,24,26-27,33-35H,7-10,13-14,17-19H2,1-6H3/t24?,26-,27-/m1/s1
InChIKeyACENCKUEUTXZET-HUHKAINZSA-N
MW556.81 g/mol
LogP7.25
Rot. Bonds10

About N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide

N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 22807634) has the molecular formula C32H48N2O4S and a molecular weight of 556.81 g/mol. Its IUPAC name is N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide
PubChem CID22807634
Molecular FormulaC32H48N2O4S
Molecular Weight556.81 g/mol
Exact Mass556.33
IUPAC NameN'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(NNS(=O)(=O)c3ccc(C)cc3)CC[C@@H]21
InChIInChI=1S/C32H48N2O4S/c1-7-8-9-10-19-31(3,4)23-20-28(35)30-26-17-13-24(14-18-27(26)32(5,6)38-29(30)21-23)33-34-39(36,37)25-15-11-22(2)12-16-25/h11-12,15-16,20-21,24,26-27,33-35H,7-10,13-14,17-19H2,1-6H3/t24?,26-,27-/m1/s1
InChIKeyACENCKUEUTXZET-HUHKAINZSA-N
XLogP7.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide (CID 22807634) is N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(NNS(=O)(=O)c3ccc(C)cc3)CC[C@@H]21.
What is the InChIKey of N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is ACENCKUEUTXZET-HUHKAINZSA-N. The full InChI is InChI=1S/C32H48N2O4S/c1-7-8-9-10-19-31(3,4)23-20-28(35)30-26-17-13-24(14-18-27(26)32(5,6)38-29(30)21-23)33-34-39(36,37)25-15-11-22(2)12-16-25/h11-12,15-16,20-21,24,26-27,33-35H,7-10,13-14,17-19H2,1-6H3/t24?,26-,27-/m1/s1.
What are the key properties of N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide?
N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 556.81 g/mol, XLogP of 7.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 22807634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).