[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

C46H61NO5S — CID 6727171

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 6727171) has the molecular formula C46H61NO5S and a molecular weight of 740.06 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
• PubChem CID: 6727171
• Molecular Formula: C46H61NO5S
• Molecular Weight: 740.06 g/mol
• Exact Mass: 739.43
• IUPAC Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)N(CCc1cccs1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccccc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
• InChI: InChI=1S/C46H61NO5S/c1-30(2)35-14-13-31(3)26-37(35)52-41(50)47(24-18-34-12-9-25-53-34)29-45(51)21-17-39-43(45,5)20-16-38-42(4)19-15-33(48)27-44(42)22-23-46(38,39)36(28-44)40(49)32-10-7-6-8-11-32/h6-12,22-23,25,28,30-31,33,35,37-39,48,51H,13-21,24,26-27,29H2,1-5H3/t31-,33?,35+,37-,38+,39+,42+,43-,44-,45+,46+/m0/s1
• InChIKey: LJCABNAANZNQRJ-VZAODGIZSA-N
• XLogP: 9.66
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.06
LogP ≤ 5	9.66
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,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?

The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (CID 6727171) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate.

What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?

The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)N(CCc1cccs1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccccc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.

What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?

The InChIKey is LJCABNAANZNQRJ-VZAODGIZSA-N. The full InChI is InChI=1S/C46H61NO5S/c1-30(2)35-14-13-31(3)26-37(35)52-41(50)47(24-18-34-12-9-25-53-34)29-45(51)21-17-39-43(45,5)20-16-38-42(4)19-15-33(48)27-44(42)22-23-46(38,39)36(28-44)40(49)32-10-7-6-8-11-32/h6-12,22-23,25,28,30-31,33,35,37-39,48,51H,13-21,24,26-27,29H2,1-5H3/t31-,33?,35+,37-,38+,39+,42+,43-,44-,45+,46+/m0/s1.

What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 740.06 g/mol, XLogP of 9.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 6727171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).