N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide

C35H45NO7S2 — CID 4157982

IUPACN-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide
SMILESCOCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccco3)CC(O)CCC5(C)C4CCC21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C35H45NO7S2/c1-31-12-9-24(37)21-33(31)15-16-35(25(22-33)30(38)26-7-4-19-43-26)27(31)10-13-32(2)28(35)11-14-34(32,39)23-36(17-6-18-42-3)45(40,41)29-8-5-20-44-29/h4-5,7-8,15-16,19-20,22,24,27-28,37,39H,6,9-14,17-18,21,23H2,1-3H3
InChIKeyCEEWIKOXOUYSJB-UHFFFAOYSA-N
MW655.88 g/mol
LogP5.84
Rot. Bonds10

About N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide

N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide (PubChem CID 4157982) has the molecular formula C35H45NO7S2 and a molecular weight of 655.88 g/mol. Its IUPAC name is N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide
PubChem CID4157982
Molecular FormulaC35H45NO7S2
Molecular Weight655.88 g/mol
Exact Mass655.26
IUPAC NameN-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide
SMILESCOCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccco3)CC(O)CCC5(C)C4CCC21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C35H45NO7S2/c1-31-12-9-24(37)21-33(31)15-16-35(25(22-33)30(38)26-7-4-19-43-26)27(31)10-13-32(2)28(35)11-14-34(32,39)23-36(17-6-18-42-3)45(40,41)29-8-5-20-44-29/h4-5,7-8,15-16,19-20,22,24,27-28,37,39H,6,9-14,17-18,21,23H2,1-3H3
InChIKeyCEEWIKOXOUYSJB-UHFFFAOYSA-N
XLogP5.84
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide?
The IUPAC name of N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide (CID 4157982) is N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide is COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccco3)CC(O)CCC5(C)C4CCC21C)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide?
The InChIKey is CEEWIKOXOUYSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO7S2/c1-31-12-9-24(37)21-33(31)15-16-35(25(22-33)30(38)26-7-4-19-43-26)27(31)10-13-32(2)28(35)11-14-34(32,39)23-36(17-6-18-42-3)45(40,41)29-8-5-20-44-29/h4-5,7-8,15-16,19-20,22,24,27-28,37,39H,6,9-14,17-18,21,23H2,1-3H3.
What are the key properties of N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide?
N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide has a molecular weight of 655.88 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide is sourced from PubChem (CID 4157982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).