ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate

C42H63NO5 — CID 6726258

IUPACethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
SMILESCCOC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)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
InChIInChI=1S/C42H63NO5/c1-6-48-36(46)43(25-28-12-13-29-22-31(28)37(29,2)3)26-41(47)19-16-34-39(41,5)18-15-33-38(4)17-14-30(44)23-40(38)20-21-42(33,34)32(24-40)35(45)27-10-8-7-9-11-27/h20-21,24,27-31,33-34,44,47H,6-19,22-23,25-26H2,1-5H3/t28-,29-,30?,31-,33+,34+,38+,39-,40-,41+,42+/m0/s1
InChIKeyZWPWJDHLLKNEIJ-HIZARWOTSA-N
MW661.97 g/mol
LogP8.26
Rot. Bonds7

About ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate

ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate (PubChem CID 6726258) has the molecular formula C42H63NO5 and a molecular weight of 661.97 g/mol. Its IUPAC name is ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
PubChem CID6726258
Molecular FormulaC42H63NO5
Molecular Weight661.97 g/mol
Exact Mass661.47
IUPAC Nameethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
SMILESCCOC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)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
InChIInChI=1S/C42H63NO5/c1-6-48-36(46)43(25-28-12-13-29-22-31(28)37(29,2)3)26-41(47)19-16-34-39(41,5)18-15-33-38(4)17-14-30(44)23-40(38)20-21-42(33,34)32(24-40)35(45)27-10-8-7-9-11-27/h20-21,24,27-31,33-34,44,47H,6-19,22-23,25-26H2,1-5H3/t28-,29-,30?,31-,33+,34+,38+,39-,40-,41+,42+/m0/s1
InChIKeyZWPWJDHLLKNEIJ-HIZARWOTSA-N
XLogP8.26
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.97
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
The IUPAC name of ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate (CID 6726258) is ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate.
What is the SMILES notation for ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
The canonical SMILES for ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate is CCOC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)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 ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
The InChIKey is ZWPWJDHLLKNEIJ-HIZARWOTSA-N. The full InChI is InChI=1S/C42H63NO5/c1-6-48-36(46)43(25-28-12-13-29-22-31(28)37(29,2)3)26-41(47)19-16-34-39(41,5)18-15-33-38(4)17-14-30(44)23-40(38)20-21-42(33,34)32(24-40)35(45)27-10-8-7-9-11-27/h20-21,24,27-31,33-34,44,47H,6-19,22-23,25-26H2,1-5H3/t28-,29-,30?,31-,33+,34+,38+,39-,40-,41+,42+/m0/s1.
What are the key properties of ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate has a molecular weight of 661.97 g/mol, XLogP of 8.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate is sourced from PubChem (CID 6726258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).