ethyl 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

C40H51NO7S — CID 6726701

IUPACethyl 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
SMILESCCOC(=O)N(Cc1ccc(OC)cc1OC)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C40H51NO7S/c1-7-48-35(44)41(23-26-9-10-28(46-5)20-30(26)47-6)24-39(45)17-14-33-37(39,4)16-13-32-36(3)15-12-27(42)21-38(36)18-19-40(32,33)29(22-38)34(43)31-11-8-25(2)49-31/h8-11,18-20,22,27,32-33,42,45H,7,12-17,21,23-24H2,1-6H3/t27?,32-,33-,36-,37+,38+,39-,40-/m1/s1
InChIKeyCHUSKDGNLJTDIJ-AYIGNQJOSA-N
MW689.92 g/mol
LogP7.51
Rot. Bonds9

About ethyl 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

ethyl 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 (PubChem CID 6726701) has the molecular formula C40H51NO7S and a molecular weight of 689.92 g/mol. Its IUPAC name is ethyl 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID6726701
Molecular FormulaC40H51NO7S
Molecular Weight689.92 g/mol
Exact Mass689.34
IUPAC Nameethyl 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
SMILESCCOC(=O)N(Cc1ccc(OC)cc1OC)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C40H51NO7S/c1-7-48-35(44)41(23-26-9-10-28(46-5)20-30(26)47-6)24-39(45)17-14-33-37(39,4)16-13-32-36(3)15-12-27(42)21-38(36)18-19-40(32,33)29(22-38)34(43)31-11-8-25(2)49-31/h8-11,18-20,22,27,32-33,42,45H,7,12-17,21,23-24H2,1-6H3/t27?,32-,33-,36-,37+,38+,39-,40-/m1/s1
InChIKeyCHUSKDGNLJTDIJ-AYIGNQJOSA-N
XLogP7.51
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.92
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 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 with MolForge

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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-(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?
The IUPAC name of ethyl 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 6726701) is ethyl 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.
What is the SMILES notation for ethyl 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?
The canonical SMILES for ethyl 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 is CCOC(=O)N(Cc1ccc(OC)cc1OC)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)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-(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?
The InChIKey is CHUSKDGNLJTDIJ-AYIGNQJOSA-N. The full InChI is InChI=1S/C40H51NO7S/c1-7-48-35(44)41(23-26-9-10-28(46-5)20-30(26)47-6)24-39(45)17-14-33-37(39,4)16-13-32-36(3)15-12-27(42)21-38(36)18-19-40(32,33)29(22-38)34(43)31-11-8-25(2)49-31/h8-11,18-20,22,27,32-33,42,45H,7,12-17,21,23-24H2,1-6H3/t27?,32-,33-,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of ethyl 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?
ethyl 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 has a molecular weight of 689.92 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(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 is sourced from PubChem (CID 6726701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).