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

C41H55NO6 — CID 6726114

IUPACethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
SMILESCCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccco3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C41H55NO6/c1-4-47-35(45)42(24-38-19-26-16-27(20-38)18-28(17-26)21-38)25-40(46)12-9-33-37(40,3)11-8-32-36(2)10-7-29(43)22-39(36)13-14-41(32,33)30(23-39)34(44)31-6-5-15-48-31/h5-6,13-15,23,26-29,32-33,43,46H,4,7-12,16-22,24-25H2,1-3H3/t26?,27?,28?,29?,32-,33-,36-,37+,38?,39+,40-,41-/m1/s1
InChIKeyBXVDHSLMKUDSNG-OXDRLLHMSA-N
MW657.89 g/mol
LogP7.73
Rot. Bonds7

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

ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate (PubChem CID 6726114) has the molecular formula C41H55NO6 and a molecular weight of 657.89 g/mol. Its IUPAC name is ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
PubChem CID6726114
Molecular FormulaC41H55NO6
Molecular Weight657.89 g/mol
Exact Mass657.40
IUPAC Nameethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
SMILESCCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccco3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C41H55NO6/c1-4-47-35(45)42(24-38-19-26-16-27(20-38)18-28(17-26)21-38)25-40(46)12-9-33-37(40,3)11-8-32-36(2)10-7-29(43)22-39(36)13-14-41(32,33)30(23-39)34(44)31-6-5-15-48-31/h5-6,13-15,23,26-29,32-33,43,46H,4,7-12,16-22,24-25H2,1-3H3/t26?,27?,28?,29?,32-,33-,36-,37+,38?,39+,40-,41-/m1/s1
InChIKeyBXVDHSLMKUDSNG-OXDRLLHMSA-N
XLogP7.73
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?
The IUPAC name of ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate (CID 6726114) is ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate.
What is the SMILES notation for ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?
The canonical SMILES for ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate is CCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccco3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.
What is the InChIKey of ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?
The InChIKey is BXVDHSLMKUDSNG-OXDRLLHMSA-N. The full InChI is InChI=1S/C41H55NO6/c1-4-47-35(45)42(24-38-19-26-16-27(20-38)18-28(17-26)21-38)25-40(46)12-9-33-37(40,3)11-8-32-36(2)10-7-29(43)22-39(36)13-14-41(32,33)30(23-39)34(44)31-6-5-15-48-31/h5-6,13-15,23,26-29,32-33,43,46H,4,7-12,16-22,24-25H2,1-3H3/t26?,27?,28?,29?,32-,33-,36-,37+,38?,39+,40-,41-/m1/s1.
What are the key properties of ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?
ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate has a molecular weight of 657.89 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate is sourced from PubChem (CID 6726114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).