N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide

C34H43NO6S2 — CID 4610233

IUPACN-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccco2)CC(O)CC1
InChIInChI=1S/C34H43NO6S2/c1-24-7-4-16-33(2)30(14-17-34(33,38)23-35(43(3,39)40)18-15-27-8-6-20-42-27)28-13-11-25(21-26(36)12-10-24)22-29(28)32(37)31-9-5-19-41-31/h5-9,11,13,19-20,22,26,30,36,38H,4,10,12,14-18,21,23H2,1-3H3
InChIKeyWQLZXIDAOCVIGY-UHFFFAOYSA-N
MW625.85 g/mol
LogP6.11
Rot. Bonds8

About N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide

N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide (PubChem CID 4610233) has the molecular formula C34H43NO6S2 and a molecular weight of 625.85 g/mol. Its IUPAC name is N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
PubChem CID4610233
Molecular FormulaC34H43NO6S2
Molecular Weight625.85 g/mol
Exact Mass625.25
IUPAC NameN-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccco2)CC(O)CC1
InChIInChI=1S/C34H43NO6S2/c1-24-7-4-16-33(2)30(14-17-34(33,38)23-35(43(3,39)40)18-15-27-8-6-20-42-27)28-13-11-25(21-26(36)12-10-24)22-29(28)32(37)31-9-5-19-41-31/h5-9,11,13,19-20,22,26,30,36,38H,4,10,12,14-18,21,23H2,1-3H3
InChIKeyWQLZXIDAOCVIGY-UHFFFAOYSA-N
XLogP6.11
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide with MolForge

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Related Compounds

N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide
CID 6727563
1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
CID 6728592
N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide
CID 6728335
[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone
CID 6725430
N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 4056725
N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 6728635
N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 4592525
17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 4107556
N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 3610594
1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-propylurea
CID 3631742
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide
CID 6727260
N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide
CID 5047645

Frequently Asked Questions

What is the IUPAC name of N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?
The IUPAC name of N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide (CID 4610233) is N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?
The canonical SMILES for N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccco2)CC(O)CC1.
What is the InChIKey of N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?
The InChIKey is WQLZXIDAOCVIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO6S2/c1-24-7-4-16-33(2)30(14-17-34(33,38)23-35(43(3,39)40)18-15-27-8-6-20-42-27)28-13-11-25(21-26(36)12-10-24)22-29(28)32(37)31-9-5-19-41-31/h5-9,11,13,19-20,22,26,30,36,38H,4,10,12,14-18,21,23H2,1-3H3.
What are the key properties of N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?
N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide has a molecular weight of 625.85 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 4610233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).