ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate

C43H53NO6 — CID 6726409

About ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate

ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate (PubChem CID 6726409) has the molecular formula C43H53NO6 and a molecular weight of 679.90 g/mol. Its IUPAC name is ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
• PubChem CID: 6726409
• Molecular Formula: C43H53NO6
• Molecular Weight: 679.90 g/mol
• Exact Mass: 679.39
• IUPAC Name: ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
• SMILES: CCOC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccccc3-c3ccccc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
• InChI: InChI=1S/C43H53NO6/c1-4-49-38(47)44(27-31-13-10-24-50-31)28-42(48)21-18-36-40(42,3)20-17-35-39(2)19-16-30(45)25-41(39)22-23-43(35,36)34(26-41)37(46)33-15-9-8-14-32(33)29-11-6-5-7-12-29/h5-9,11-12,14-15,22-23,26,30-31,35-36,45,48H,4,10,13,16-21,24-25,27-28H2,1-3H3/t30?,31-,35-,36-,39-,40+,41+,42-,43-/m1/s1
• InChIKey: KVLZNECWVBMDCI-OGJXJFDDSA-N
• XLogP: 7.76
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.90
LogP ≤ 5	7.76
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 ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?

The IUPAC name of ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate (CID 6726409) is ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate.

What is the SMILES notation for ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?

The canonical SMILES for ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate is CCOC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccccc3-c3ccccc3)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-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?

The InChIKey is KVLZNECWVBMDCI-OGJXJFDDSA-N. The full InChI is InChI=1S/C43H53NO6/c1-4-49-38(47)44(27-31-13-10-24-50-31)28-42(48)21-18-36-40(42,3)20-17-35-39(2)19-16-30(45)25-41(39)22-23-43(35,36)34(26-41)37(46)33-15-9-8-14-32(33)29-11-6-5-7-12-29/h5-9,11-12,14-15,22-23,26,30-31,35-36,45,48H,4,10,13,16-21,24-25,27-28H2,1-3H3/t30?,31-,35-,36-,39-,40+,41+,42-,43-/m1/s1.

What are the key properties of ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?

ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate has a molecular weight of 679.90 g/mol, XLogP of 7.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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]-N-[[(2R)-oxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 6726409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).