N-(1-adamantylmethyl)-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]methanesulfonamide

C42H57NO6S — CID 6726072

IUPACN-(1-adamantylmethyl)-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]methanesulfonamide
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(CC67CC8CC(CC(C8)C6)C7)S(C)(=O)=O)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C42H57NO6S/c1-37-12-9-31(44)23-40(37)15-16-42(33(24-40)36(45)30-5-7-32(49-3)8-6-30)34(37)10-13-38(2)35(42)11-14-41(38,46)26-43(50(4,47)48)25-39-20-27-17-28(21-39)19-29(18-27)22-39/h5-8,15-16,24,27-29,31,34-35,44,46H,9-14,17-23,25-26H2,1-4H3/t27?,28?,29?,31?,34-,35-,37-,38+,39?,40+,41-,42-/m1/s1
InChIKeyPCDJPUBEXSMWLT-AUJIVBSSSA-N
MW703.99 g/mol
LogP6.95
Rot. Bonds8

About N-(1-adamantylmethyl)-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]methanesulfonamide

N-(1-adamantylmethyl)-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]methanesulfonamide (PubChem CID 6726072) has the molecular formula C42H57NO6S and a molecular weight of 703.99 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-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]methanesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-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]methanesulfonamide
PubChem CID6726072
Molecular FormulaC42H57NO6S
Molecular Weight703.99 g/mol
Exact Mass703.39
IUPAC NameN-(1-adamantylmethyl)-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]methanesulfonamide
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(CC67CC8CC(CC(C8)C6)C7)S(C)(=O)=O)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C42H57NO6S/c1-37-12-9-31(44)23-40(37)15-16-42(33(24-40)36(45)30-5-7-32(49-3)8-6-30)34(37)10-13-38(2)35(42)11-14-41(38,46)26-43(50(4,47)48)25-39-20-27-17-28(21-39)19-29(18-27)22-39/h5-8,15-16,24,27-29,31,34-35,44,46H,9-14,17-23,25-26H2,1-4H3/t27?,28?,29?,31?,34-,35-,37-,38+,39?,40+,41-,42-/m1/s1
InChIKeyPCDJPUBEXSMWLT-AUJIVBSSSA-N
XLogP6.95
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.99
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1-adamantylmethyl)-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]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-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]methanesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-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]methanesulfonamide (CID 6726072) is N-(1-adamantylmethyl)-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]methanesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-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]methanesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-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]methanesulfonamide is COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(CC67CC8CC(CC(C8)C6)C7)S(C)(=O)=O)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-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]methanesulfonamide?
The InChIKey is PCDJPUBEXSMWLT-AUJIVBSSSA-N. The full InChI is InChI=1S/C42H57NO6S/c1-37-12-9-31(44)23-40(37)15-16-42(33(24-40)36(45)30-5-7-32(49-3)8-6-30)34(37)10-13-38(2)35(42)11-14-41(38,46)26-43(50(4,47)48)25-39-20-27-17-28(21-39)19-29(18-27)22-39/h5-8,15-16,24,27-29,31,34-35,44,46H,9-14,17-23,25-26H2,1-4H3/t27?,28?,29?,31?,34-,35-,37-,38+,39?,40+,41-,42-/m1/s1.
What are the key properties of N-(1-adamantylmethyl)-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]methanesulfonamide?
N-(1-adamantylmethyl)-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]methanesulfonamide has a molecular weight of 703.99 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-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]methanesulfonamide is sourced from PubChem (CID 6726072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).