[(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]-(2-phenylphenyl)methanone

C55H69NO5 — CID 6726252

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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone (PubChem CID 6726252) has the molecular formula C55H69NO5 and a molecular weight of 824.16 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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone
• PubChem CID: 6726252
• Molecular Formula: C55H69NO5
• Molecular Weight: 824.16 g/mol
• Exact Mass: 823.52
• 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]-(2-phenylphenyl)methanone
• SMILES: CC1(C)[C@H]2CC[C@@H](CN(C[C@@H](O)COCc3ccccc3)C[C@]3(O)CC[C@H]4[C@]56C=C[C@@]7(C=C5C(=O)c5ccccc5-c5ccccc5)CC(O)CC[C@]7(C)[C@H]6CC[C@@]43C)[C@@H]1C2
• InChI: InChI=1S/C55H69NO5/c1-50(2)40-20-19-39(45(50)29-40)32-56(33-42(58)35-61-34-37-13-7-5-8-14-37)36-54(60)26-23-48-52(54,4)25-22-47-51(3)24-21-41(57)30-53(51)27-28-55(47,48)46(31-53)49(59)44-18-12-11-17-43(44)38-15-9-6-10-16-38/h5-18,27-28,31,39-42,45,47-48,57-58,60H,19-26,29-30,32-36H2,1-4H3/t39-,40-,41?,42+,45-,47+,48+,51+,52-,53-,54+,55+/m0/s1
• InChIKey: QNUMGLHIVDBEOY-JCWOSDJXSA-N
• XLogP: 10.08
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.16
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone (CID 6726252) 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]-(2-phenylphenyl)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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone is CC1(C)[C@H]2CC[C@@H](CN(C[C@@H](O)COCc3ccccc3)C[C@]3(O)CC[C@H]4[C@]56C=C[C@@]7(C=C5C(=O)c5ccccc5-c5ccccc5)CC(O)CC[C@]7(C)[C@H]6CC[C@@]43C)[C@@H]1C2.

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]-(2-phenylphenyl)methanone?

The InChIKey is QNUMGLHIVDBEOY-JCWOSDJXSA-N. The full InChI is InChI=1S/C55H69NO5/c1-50(2)40-20-19-39(45(50)29-40)32-56(33-42(58)35-61-34-37-13-7-5-8-14-37)36-54(60)26-23-48-52(54,4)25-22-47-51(3)24-21-41(57)30-53(51)27-28-55(47,48)46(31-53)49(59)44-18-12-11-17-43(44)38-15-9-6-10-16-38/h5-18,27-28,31,39-42,45,47-48,57-58,60H,19-26,29-30,32-36H2,1-4H3/t39-,40-,41?,42+,45-,47+,48+,51+,52-,53-,54+,55+/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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone has a molecular weight of 824.16 g/mol, XLogP of 10.08, 13 rotatable bonds, 3 hydrogen bond donors, and 6 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]-(2-phenylphenyl)methanone is sourced from PubChem (CID 6726252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).