[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone

C48H65NO5S — CID 6726243

About [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone

[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone (PubChem CID 6726243) has the molecular formula C48H65NO5S and a molecular weight of 768.12 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
• PubChem CID: 6726243
• Molecular Formula: C48H65NO5S
• Molecular Weight: 768.12 g/mol
• Exact Mass: 767.46
• IUPAC Name: [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
• SMILES: Cc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(C[C@@H](O)COCc6ccccc6)C[C@@H]6CC[C@H]7C[C@@H]6C7(C)C)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1
• InChI: InChI=1S/C48H65NO5S/c1-31-11-14-39(55-31)42(52)38-25-46-21-22-48(38)40(44(46,4)18-15-35(50)24-46)16-19-45(5)41(48)17-20-47(45,53)30-49(26-33-12-13-34-23-37(33)43(34,2)3)27-36(51)29-54-28-32-9-7-6-8-10-32/h6-11,14,21-22,25,33-37,40-41,50-51,53H,12-13,15-20,23-24,26-30H2,1-5H3/t33-,34-,35?,36+,37-,40+,41+,44+,45-,46-,47+,48+/m0/s1
• InChIKey: OVZRYFFYICMRLT-ABPOCTDHSA-N
• XLogP: 8.78
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.12
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?

The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone (CID 6726243) is [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone.

What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?

The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(C[C@@H](O)COCc6ccccc6)C[C@@H]6CC[C@H]7C[C@@H]6C7(C)C)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1.

What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?

The InChIKey is OVZRYFFYICMRLT-ABPOCTDHSA-N. The full InChI is InChI=1S/C48H65NO5S/c1-31-11-14-39(55-31)42(52)38-25-46-21-22-48(38)40(44(46,4)18-15-35(50)24-46)16-19-45(5)41(48)17-20-47(45,53)30-49(26-33-12-13-34-23-37(33)43(34,2)3)27-36(51)29-54-28-32-9-7-6-8-10-32/h6-11,14,21-22,25,33-37,40-41,50-51,53H,12-13,15-20,23-24,26-30H2,1-5H3/t33-,34-,35?,36+,37-,40+,41+,44+,45-,46-,47+,48+/m0/s1.

What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?

[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 768.12 g/mol, XLogP of 8.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 6726243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).