[(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone

C56H69NO5 — CID 6726104

IUPAC[(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone
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](O)COCc1ccccc1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C56H69NO5/c1-51-20-17-45(58)31-54(51)23-24-56(47(32-54)50(60)44-15-13-43(14-16-44)42-11-7-4-8-12-42)48(51)18-21-52(2)49(56)19-22-55(52,61)37-57(33-46(59)35-62-34-38-9-5-3-6-10-38)36-53-28-39-25-40(29-53)27-41(26-39)30-53/h3-16,23-24,32,39-41,45-46,48-49,58-59,61H,17-22,25-31,33-37H2,1-2H3/t39?,40?,41?,45?,46-,48-,49-,51-,52+,53?,54+,55-,56-/m1/s1
InChIKeyJDPLPSJSMXREBA-SUFDUXIESA-N
MW836.17 g/mol
LogP10.22
Rot. Bonds13

About [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone

[(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone (PubChem CID 6726104) has the molecular formula C56H69NO5 and a molecular weight of 836.17 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone
PubChem CID6726104
Molecular FormulaC56H69NO5
Molecular Weight836.17 g/mol
Exact Mass835.52
IUPAC Name[(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone
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](O)COCc1ccccc1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C56H69NO5/c1-51-20-17-45(58)31-54(51)23-24-56(47(32-54)50(60)44-15-13-43(14-16-44)42-11-7-4-8-12-42)48(51)18-21-52(2)49(56)19-22-55(52,61)37-57(33-46(59)35-62-34-38-9-5-3-6-10-38)36-53-28-39-25-40(29-53)27-41(26-39)30-53/h3-16,23-24,32,39-41,45-46,48-49,58-59,61H,17-22,25-31,33-37H2,1-2H3/t39?,40?,41?,45?,46-,48-,49-,51-,52+,53?,54+,55-,56-/m1/s1
InChIKeyJDPLPSJSMXREBA-SUFDUXIESA-N
XLogP10.22
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.17
LogP ≤ 510.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone?
The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone (CID 6726104) is [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone?
The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone 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](O)COCc1ccccc1)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone?
The InChIKey is JDPLPSJSMXREBA-SUFDUXIESA-N. The full InChI is InChI=1S/C56H69NO5/c1-51-20-17-45(58)31-54(51)23-24-56(47(32-54)50(60)44-15-13-43(14-16-44)42-11-7-4-8-12-42)48(51)18-21-52(2)49(56)19-22-55(52,61)37-57(33-46(59)35-62-34-38-9-5-3-6-10-38)36-53-28-39-25-40(29-53)27-41(26-39)30-53/h3-16,23-24,32,39-41,45-46,48-49,58-59,61H,17-22,25-31,33-37H2,1-2H3/t39?,40?,41?,45?,46-,48-,49-,51-,52+,53?,54+,55-,56-/m1/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone?
[(1R,2S,5S,6S,9R,10R,15R)-5-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone has a molecular weight of 836.17 g/mol, XLogP of 10.22, 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-[[1-adamantylmethyl-[(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]-(4-phenylphenyl)methanone is sourced from PubChem (CID 6726104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).