1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea

C50H62N2O4S — CID 6726198

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3cc6ccccc6s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)c1ccccc1
InChIInChI=1S/C50H62N2O4S/c1-31(32-11-7-6-8-12-32)51-44(55)52(29-34-15-16-35-26-37(34)45(35,2)3)30-49(56)22-19-42-47(49,5)21-18-41-46(4)20-17-36(53)27-48(46)23-24-50(41,42)38(28-48)43(54)40-25-33-13-9-10-14-39(33)57-40/h6-14,23-25,28,31,34-37,41-42,53,56H,15-22,26-27,29-30H2,1-5H3,(H,51,55)/t31-,34+,35+,36?,37+,41-,42-,46-,47+,48+,49-,50-/m1/s1
InChIKeyRHEASPFZBSPHNF-BWOHIFFBSA-N
MW787.12 g/mol
LogP10.52
Rot. Bonds8

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea

1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 6726198) has the molecular formula C50H62N2O4S and a molecular weight of 787.12 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID6726198
Molecular FormulaC50H62N2O4S
Molecular Weight787.12 g/mol
Exact Mass786.44
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3cc6ccccc6s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)c1ccccc1
InChIInChI=1S/C50H62N2O4S/c1-31(32-11-7-6-8-12-32)51-44(55)52(29-34-15-16-35-26-37(34)45(35,2)3)30-49(56)22-19-42-47(49,5)21-18-41-46(4)20-17-36(53)27-48(46)23-24-50(41,42)38(28-48)43(54)40-25-33-13-9-10-14-39(33)57-40/h6-14,23-25,28,31,34-37,41-42,53,56H,15-22,26-27,29-30H2,1-5H3,(H,51,55)/t31-,34+,35+,36?,37+,41-,42-,46-,47+,48+,49-,50-/m1/s1
InChIKeyRHEASPFZBSPHNF-BWOHIFFBSA-N
XLogP10.52
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.12
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea (CID 6726198) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3cc6ccccc6s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)c1ccccc1.
What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is RHEASPFZBSPHNF-BWOHIFFBSA-N. The full InChI is InChI=1S/C50H62N2O4S/c1-31(32-11-7-6-8-12-32)51-44(55)52(29-34-15-16-35-26-37(34)45(35,2)3)30-49(56)22-19-42-47(49,5)21-18-41-46(4)20-17-36(53)27-48(46)23-24-50(41,42)38(28-48)43(54)40-25-33-13-9-10-14-39(33)57-40/h6-14,23-25,28,31,34-37,41-42,53,56H,15-22,26-27,29-30H2,1-5H3,(H,51,55)/t31-,34+,35+,36?,37+,41-,42-,46-,47+,48+,49-,50-/m1/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea?
1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 787.12 g/mol, XLogP of 10.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 6726198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).