(1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C45H61NO6S — CID 6727052

About (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6727052) has the molecular formula C45H61NO6S and a molecular weight of 744.05 g/mol. Its IUPAC name is (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 6727052
• Molecular Formula: C45H61NO6S
• Molecular Weight: 744.05 g/mol
• Exact Mass: 743.42
• IUPAC Name: (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CCc1cccs1)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/C45H61NO6S/c1-38(2)41(5)20-23-45(38,52-37(41)50)36(49)46(24-16-31-12-9-25-53-31)28-43(51)19-15-34-40(43,4)18-14-33-39(3)17-13-30(47)26-42(39)21-22-44(33,34)32(27-42)35(48)29-10-7-6-8-11-29/h9,12,21-22,25,27,29-30,33-34,47,51H,6-8,10-11,13-20,23-24,26,28H2,1-5H3/t30?,33-,34-,39-,40+,41+,42+,43-,44-,45-/m1/s1
• InChIKey: XXIMPWBWSQOSLM-UCHNDXNPSA-N
• XLogP: 7.98
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.05
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
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 (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6727052) is (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CCc1cccs1)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-[[(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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is XXIMPWBWSQOSLM-UCHNDXNPSA-N. The full InChI is InChI=1S/C45H61NO6S/c1-38(2)41(5)20-23-45(38,52-37(41)50)36(49)46(24-16-31-12-9-25-53-31)28-43(51)19-15-34-40(43,4)18-14-33-39(3)17-13-30(47)26-42(39)21-22-44(33,34)32(27-42)35(48)29-10-7-6-8-11-29/h9,12,21-22,25,27,29-30,33-34,47,51H,6-8,10-11,13-20,23-24,26,28H2,1-5H3/t30?,33-,34-,39-,40+,41+,42+,43-,44-,45-/m1/s1.

What are the key properties of (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

(1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 744.05 g/mol, XLogP of 7.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-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-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6727052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).