6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide

C30H40N2O5S — CID 73107363

IUPAC6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide
SMILESCC1=CCC2C(C1)c1c(O)cc(C(C)(C)CCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1OC2(C)C
InChIInChI=1S/C30H40N2O5S/c1-19-9-14-24-23(16-19)28-25(33)17-20(18-26(28)37-30(24,4)5)29(2,3)15-7-6-8-27(34)32-21-10-12-22(13-11-21)38(31,35)36/h9-13,17-18,23-24,33H,6-8,14-16H2,1-5H3,(H,32,34)(H2,31,35,36)
InChIKeyVYFMSGVLCVICHB-UHFFFAOYSA-N
MW540.73 g/mol
LogP6.13
Rot. Bonds8

About 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide

6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide (PubChem CID 73107363) has the molecular formula C30H40N2O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide.

Molecular Properties

Compound Name6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide
PubChem CID73107363
Molecular FormulaC30H40N2O5S
Molecular Weight540.73 g/mol
Exact Mass540.27
IUPAC Name6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide
SMILESCC1=CCC2C(C1)c1c(O)cc(C(C)(C)CCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1OC2(C)C
InChIInChI=1S/C30H40N2O5S/c1-19-9-14-24-23(16-19)28-25(33)17-20(18-26(28)37-30(24,4)5)29(2,3)15-7-6-8-27(34)32-21-10-12-22(13-11-21)38(31,35)36/h9-13,17-18,23-24,33H,6-8,14-16H2,1-5H3,(H,32,34)(H2,31,35,36)
InChIKeyVYFMSGVLCVICHB-UHFFFAOYSA-N
XLogP6.13
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide?
The IUPAC name of 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide (CID 73107363) is 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide.
What is the SMILES notation for 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide?
The canonical SMILES for 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide is CC1=CCC2C(C1)c1c(O)cc(C(C)(C)CCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1OC2(C)C.
What is the InChIKey of 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide?
The InChIKey is VYFMSGVLCVICHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5S/c1-19-9-14-24-23(16-19)28-25(33)17-20(18-26(28)37-30(24,4)5)29(2,3)15-7-6-8-27(34)32-21-10-12-22(13-11-21)38(31,35)36/h9-13,17-18,23-24,33H,6-8,14-16H2,1-5H3,(H,32,34)(H2,31,35,36).
What are the key properties of 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide?
6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide has a molecular weight of 540.73 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide is sourced from PubChem (CID 73107363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).