N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide

C36H47NO6S3 — CID 6725928

About N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide

N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide (PubChem CID 6725928) has the molecular formula C36H47NO6S3 and a molecular weight of 685.97 g/mol. Its IUPAC name is N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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 Name: N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide
• PubChem CID: 6725928
• Molecular Formula: C36H47NO6S3
• Molecular Weight: 685.97 g/mol
• Exact Mass: 685.26
• IUPAC Name: N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide
• SMILES: COCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C36H47NO6S3/c1-24-8-9-27(45-24)31(39)26-22-34-16-17-36(26)28(32(34,2)13-10-25(38)21-34)11-14-33(3)29(36)12-15-35(33,40)23-37(18-6-19-43-4)46(41,42)30-7-5-20-44-30/h5,7-9,16-17,20,22,25,28-29,38,40H,6,10-15,18-19,21,23H2,1-4H3/t25?,28-,29-,32-,33+,34+,35-,36-/m1/s1
• InChIKey: MTDOXCIYDWHUES-XWBFFVHGSA-N
• XLogP: 6.62
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.97
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide (CID 6725928) is N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide is COCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)S(=O)(=O)c1cccs1.

What is the InChIKey of N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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 MTDOXCIYDWHUES-XWBFFVHGSA-N. The full InChI is InChI=1S/C36H47NO6S3/c1-24-8-9-27(45-24)31(39)26-22-34-16-17-36(26)28(32(34,2)13-10-25(38)21-34)11-14-33(3)29(36)12-15-35(33,40)23-37(18-6-19-43-4)46(41,42)30-7-5-20-44-30/h5,7-9,16-17,20,22,25,28-29,38,40H,6,10-15,18-19,21,23H2,1-4H3/t25?,28-,29-,32-,33+,34+,35-,36-/m1/s1.

What are the key properties of N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide?

N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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 685.97 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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 6725928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).