(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C56H69NO6 — CID 6726018

About (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6726018) has the molecular formula C56H69NO6 and a molecular weight of 852.17 g/mol. Its IUPAC name is (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 6726018
• Molecular Formula: C56H69NO6
• Molecular Weight: 852.17 g/mol
• Exact Mass: 851.51
• IUPAC Name: (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CC13CC4CC(CC(C4)C1)C3)C[C@]1(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccccc4-c4ccccc4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]31C)OC2=O
• InChI: InChI=1S/C56H69NO6/c1-48(2)51(5)21-24-56(48,63-47(51)61)46(60)57(33-52-28-35-25-36(29-52)27-37(26-35)30-52)34-54(62)20-17-44-50(54,4)19-16-43-49(3)18-15-39(58)31-53(49)22-23-55(43,44)42(32-53)45(59)41-14-10-9-13-40(41)38-11-7-6-8-12-38/h6-14,22-23,32,35-37,39,43-44,58,62H,15-21,24-31,33-34H2,1-5H3/t35?,36?,37?,39?,43-,44-,49-,50+,51+,52?,53+,54-,55-,56-/m1/s1
• InChIKey: QJOUOOJQJFKBLE-MXPIAKGHSA-N
• XLogP: 10.29
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.17
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
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 (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6726018) is (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CC13CC4CC(CC(C4)C1)C3)C[C@]1(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccccc4-c4ccccc4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]31C)OC2=O.

What is the InChIKey of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is QJOUOOJQJFKBLE-MXPIAKGHSA-N. The full InChI is InChI=1S/C56H69NO6/c1-48(2)51(5)21-24-56(48,63-47(51)61)46(60)57(33-52-28-35-25-36(29-52)27-37(26-35)30-52)34-54(62)20-17-44-50(54,4)19-16-43-49(3)18-15-39(58)31-53(49)22-23-55(43,44)42(32-53)45(59)41-14-10-9-13-40(41)38-11-7-6-8-12-38/h6-14,22-23,32,35-37,39,43-44,58,62H,15-21,24-31,33-34H2,1-5H3/t35?,36?,37?,39?,43-,44-,49-,50+,51+,52?,53+,54-,55-,56-/m1/s1.

What are the key properties of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 852.17 g/mol, XLogP of 10.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6726018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).