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-propylthiophene-2-sulfonamide

C35H45NO5S3 — CID 6725781

IUPACN-[[(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-propylthiophene-2-sulfonamide
SMILESCCCN(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
InChIInChI=1S/C35H45NO5S3/c1-5-18-36(44(40,41)29-7-6-19-42-29)22-34(39)15-12-28-32(34,4)14-11-27-31(3)13-10-24(37)20-33(31)16-17-35(27,28)25(21-33)30(38)26-9-8-23(2)43-26/h6-9,16-17,19,21,24,27-28,37,39H,5,10-15,18,20,22H2,1-4H3/t24?,27-,28-,31-,32+,33+,34-,35-/m1/s1
InChIKeyOXZJCZQHUNOLKK-QZJHSWISSA-N
MW655.95 g/mol
LogP6.99
Rot. Bonds8

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-propylthiophene-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-propylthiophene-2-sulfonamide (PubChem CID 6725781) has the molecular formula C35H45NO5S3 and a molecular weight of 655.95 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-propylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(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-propylthiophene-2-sulfonamide
PubChem CID6725781
Molecular FormulaC35H45NO5S3
Molecular Weight655.95 g/mol
Exact Mass655.25
IUPAC NameN-[[(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-propylthiophene-2-sulfonamide
SMILESCCCN(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
InChIInChI=1S/C35H45NO5S3/c1-5-18-36(44(40,41)29-7-6-19-42-29)22-34(39)15-12-28-32(34,4)14-11-27-31(3)13-10-24(37)20-33(31)16-17-35(27,28)25(21-33)30(38)26-9-8-23(2)43-26/h6-9,16-17,19,21,24,27-28,37,39H,5,10-15,18,20,22H2,1-4H3/t24?,27-,28-,31-,32+,33+,34-,35-/m1/s1
InChIKeyOXZJCZQHUNOLKK-QZJHSWISSA-N
XLogP6.99
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.95
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-propylthiophene-2-sulfonamide with MolForge

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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-propylthiophene-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-propylthiophene-2-sulfonamide (CID 6725781) 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-propylthiophene-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-propylthiophene-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-propylthiophene-2-sulfonamide is CCCN(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-propylthiophene-2-sulfonamide?
The InChIKey is OXZJCZQHUNOLKK-QZJHSWISSA-N. The full InChI is InChI=1S/C35H45NO5S3/c1-5-18-36(44(40,41)29-7-6-19-42-29)22-34(39)15-12-28-32(34,4)14-11-27-31(3)13-10-24(37)20-33(31)16-17-35(27,28)25(21-33)30(38)26-9-8-23(2)43-26/h6-9,16-17,19,21,24,27-28,37,39H,5,10-15,18,20,22H2,1-4H3/t24?,27-,28-,31-,32+,33+,34-,35-/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-propylthiophene-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-propylthiophene-2-sulfonamide has a molecular weight of 655.95 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-propylthiophene-2-sulfonamide is sourced from PubChem (CID 6725781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).