N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide

C44H51NO6S2 — CID 6726374

IUPACN-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(C[C@H]1CCCO1)S(=O)(=O)c1cccs1
InChIInChI=1S/C44H51NO6S2/c1-40-19-16-33(46)26-42(40)22-23-44(35(27-42)39(47)32-14-12-31(13-15-32)30-8-4-3-5-9-30)36(40)17-20-41(2)37(44)18-21-43(41,48)29-45(28-34-10-6-24-51-34)53(49,50)38-11-7-25-52-38/h3-5,7-9,11-15,22-23,25,27,33-34,36-37,46,48H,6,10,16-21,24,26,28-29H2,1-2H3/t33?,34-,36-,37-,40-,41+,42+,43-,44-/m1/s1
InChIKeyRBJBTYQSIHWRBO-PLJZOABSSA-N
MW754.03 g/mol
LogP8.06
Rot. Bonds9

About N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide

N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 6726374) has the molecular formula C44H51NO6S2 and a molecular weight of 754.03 g/mol. Its IUPAC name is N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID6726374
Molecular FormulaC44H51NO6S2
Molecular Weight754.03 g/mol
Exact Mass753.32
IUPAC NameN-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(C[C@H]1CCCO1)S(=O)(=O)c1cccs1
InChIInChI=1S/C44H51NO6S2/c1-40-19-16-33(46)26-42(40)22-23-44(35(27-42)39(47)32-14-12-31(13-15-32)30-8-4-3-5-9-30)36(40)17-20-41(2)37(44)18-21-43(41,48)29-45(28-34-10-6-24-51-34)53(49,50)38-11-7-25-52-38/h3-5,7-9,11-15,22-23,25,27,33-34,36-37,46,48H,6,10,16-21,24,26,28-29H2,1-2H3/t33?,34-,36-,37-,40-,41+,42+,43-,44-/m1/s1
InChIKeyRBJBTYQSIHWRBO-PLJZOABSSA-N
XLogP8.06
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.03
LogP ≤ 58.06
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-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-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-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide (CID 6726374) is N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(C[C@H]1CCCO1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is RBJBTYQSIHWRBO-PLJZOABSSA-N. The full InChI is InChI=1S/C44H51NO6S2/c1-40-19-16-33(46)26-42(40)22-23-44(35(27-42)39(47)32-14-12-31(13-15-32)30-8-4-3-5-9-30)36(40)17-20-41(2)37(44)18-21-43(41,48)29-45(28-34-10-6-24-51-34)53(49,50)38-11-7-25-52-38/h3-5,7-9,11-15,22-23,25,27,33-34,36-37,46,48H,6,10,16-21,24,26,28-29H2,1-2H3/t33?,34-,36-,37-,40-,41+,42+,43-,44-/m1/s1.
What are the key properties of N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide?
N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 754.03 g/mol, XLogP of 8.06, 9 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-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 6726374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).