naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate

C51H65NO5 — CID 6726124

IUPACnaphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)C4CCCCC4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C51H65NO5/c1-46-17-14-39(53)29-49(46)20-21-51(41(30-49)44(54)37-9-4-3-5-10-37)42(46)15-18-47(2)43(51)16-19-50(47,56)32-52(31-48-26-33-22-34(27-48)24-35(23-33)28-48)45(55)57-40-13-12-36-8-6-7-11-38(36)25-40/h6-8,11-13,20-21,25,30,33-35,37,39,42-43,53,56H,3-5,9-10,14-19,22-24,26-29,31-32H2,1-2H3/t33?,34?,35?,39?,42-,43-,46-,47+,48?,49+,50-,51-/m1/s1
InChIKeyQQIAGELVUBVRRI-FZQTVILYSA-N
MW772.08 g/mol
LogP10.60
Rot. Bonds7

About naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate

naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate (PubChem CID 6726124) has the molecular formula C51H65NO5 and a molecular weight of 772.08 g/mol. Its IUPAC name is naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate
PubChem CID6726124
Molecular FormulaC51H65NO5
Molecular Weight772.08 g/mol
Exact Mass771.49
IUPAC Namenaphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)C4CCCCC4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C51H65NO5/c1-46-17-14-39(53)29-49(46)20-21-51(41(30-49)44(54)37-9-4-3-5-10-37)42(46)15-18-47(2)43(51)16-19-50(47,56)32-52(31-48-26-33-22-34(27-48)24-35(23-33)28-48)45(55)57-40-13-12-36-8-6-7-11-38(36)25-40/h6-8,11-13,20-21,25,30,33-35,37,39,42-43,53,56H,3-5,9-10,14-19,22-24,26-29,31-32H2,1-2H3/t33?,34?,35?,39?,42-,43-,46-,47+,48?,49+,50-,51-/m1/s1
InChIKeyQQIAGELVUBVRRI-FZQTVILYSA-N
XLogP10.60
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.08
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate with MolForge

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Related Compounds

1-(1-adamantylmethyl)-1-[[(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]-3-(4-methoxyphenyl)urea
CID 6726024
naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate
CID 6725826
naphthalen-2-yl 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-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 6726416
naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
CID 6726566
(1S,4R)-N-(1-adamantylmethyl)-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]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6726012
naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate
CID 6725828
naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
CID 5147504
naphthalen-2-yl 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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 6726866
naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 6726712
1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea
CID 4119600
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
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 4294528

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate?
The IUPAC name of naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate (CID 6726124) is naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate.
What is the SMILES notation for naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate?
The canonical SMILES for naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)C4CCCCC4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate?
The InChIKey is QQIAGELVUBVRRI-FZQTVILYSA-N. The full InChI is InChI=1S/C51H65NO5/c1-46-17-14-39(53)29-49(46)20-21-51(41(30-49)44(54)37-9-4-3-5-10-37)42(46)15-18-47(2)43(51)16-19-50(47,56)32-52(31-48-26-33-22-34(27-48)24-35(23-33)28-48)45(55)57-40-13-12-36-8-6-7-11-38(36)25-40/h6-8,11-13,20-21,25,30,33-35,37,39,42-43,53,56H,3-5,9-10,14-19,22-24,26-29,31-32H2,1-2H3/t33?,34?,35?,39?,42-,43-,46-,47+,48?,49+,50-,51-/m1/s1.
What are the key properties of naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate?
naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate has a molecular weight of 772.08 g/mol, XLogP of 10.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate is sourced from PubChem (CID 6726124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).