(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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

C50H71NO6 — CID 6726012

About (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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 6726012) has the molecular formula C50H71NO6 and a molecular weight of 782.12 g/mol. Its IUPAC name is (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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: 6726012
• Molecular Formula: C50H71NO6
• Molecular Weight: 782.12 g/mol
• Exact Mass: 781.53
• IUPAC Name: (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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)CC(O)CC[C@]6(C)[C@H]5CC[C@@]31C)OC2=O
• InChI: InChI=1S/C50H71NO6/c1-42(2)45(5)17-20-50(42,57-41(45)55)40(54)51(29-46-24-31-21-32(25-46)23-33(22-31)26-46)30-48(56)16-13-38-44(48,4)15-12-37-43(3)14-11-35(52)27-47(43)18-19-49(37,38)36(28-47)39(53)34-9-7-6-8-10-34/h18-19,28,31-35,37-38,52,56H,6-17,20-27,29-30H2,1-5H3/t31?,32?,33?,35?,37-,38-,43-,44+,45+,46?,47+,48-,49-,50-/m1/s1
• InChIKey: YCTHGKGIUUFHOP-XOPBPMHMSA-N
• XLogP: 8.89
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.12
LogP ≤ 5	8.89
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)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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 6726012) is (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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)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)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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 YCTHGKGIUUFHOP-XOPBPMHMSA-N. The full InChI is InChI=1S/C50H71NO6/c1-42(2)45(5)17-20-50(42,57-41(45)55)40(54)51(29-46-24-31-21-32(25-46)23-33(22-31)26-46)30-48(56)16-13-38-44(48,4)15-12-37-43(3)14-11-35(52)27-47(43)18-19-49(37,38)36(28-47)39(53)34-9-7-6-8-10-34/h18-19,28,31-35,37-38,52,56H,6-17,20-27,29-30H2,1-5H3/t31?,32?,33?,35?,37-,38-,43-,44+,45+,46?,47+,48-,49-,50-/m1/s1.

What are the key properties of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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 782.12 g/mol, XLogP of 8.89, 7 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)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-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 6726012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).