ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate

C37H51NO7 — CID 6725967

About ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate

ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate (PubChem CID 6725967) has the molecular formula C37H51NO7 and a molecular weight of 621.82 g/mol. Its IUPAC name is ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate.

Molecular Properties

• Compound Name: ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate
• PubChem CID: 6725967
• Molecular Formula: C37H51NO7
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.37
• IUPAC Name: ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate
• SMILES: CCOC(=O)N(CCCOC)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(OC)cc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
• InChI: InChI=1S/C37H51NO7/c1-6-45-32(41)38(20-7-21-43-4)24-36(42)17-14-30-34(36,3)16-13-29-33(2)15-12-26(39)22-35(33)18-19-37(29,30)28(23-35)31(40)25-8-10-27(44-5)11-9-25/h8-11,18-19,23,26,29-30,39,42H,6-7,12-17,20-22,24H2,1-5H3/t26?,29-,30-,33-,34+,35+,36-,37-/m1/s1
• InChIKey: HVQWOQVXJIEKIO-ZQXZBJNLSA-N
• XLogP: 5.96
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate?

The IUPAC name of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate (CID 6725967) is ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate.

What is the SMILES notation for ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate?

The canonical SMILES for ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate is CCOC(=O)N(CCCOC)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(OC)cc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.

What is the InChIKey of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate?

The InChIKey is HVQWOQVXJIEKIO-ZQXZBJNLSA-N. The full InChI is InChI=1S/C37H51NO7/c1-6-45-32(41)38(20-7-21-43-4)24-36(42)17-14-30-34(36,3)16-13-29-33(2)15-12-26(39)22-35(33)18-19-37(29,30)28(23-35)31(40)25-8-10-27(44-5)11-9-25/h8-11,18-19,23,26,29-30,39,42H,6-7,12-17,20-22,24H2,1-5H3/t26?,29-,30-,33-,34+,35+,36-,37-/m1/s1.

What are the key properties of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate?

ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate has a molecular weight of 621.82 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 6725967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).