N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide

C43H51NO8S2 — CID 6728184

IUPACN-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN(Cc4ccc(OC)cc4OC)S(=O)(=O)c4cccs4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C43H51NO8S2/c1-29-8-6-21-42(2)38(36-19-11-30(24-33(45)15-10-29)25-37(36)41(46)31-12-16-34(50-3)17-13-31)20-22-43(42,47)28-44(54(48,49)40-9-7-23-53-40)27-32-14-18-35(51-4)26-39(32)52-5/h7-9,11-14,16-19,23,25-26,33,38,45,47H,6,10,15,20-22,24,27-28H2,1-5H3/t33-,38-,42-,43+/m0/s1
InChIKeyPWKOROCWDGTUGM-KNSQKADZSA-N
MW774.01 g/mol
LogP7.93
Rot. Bonds11

About N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide

N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide (PubChem CID 6728184) has the molecular formula C43H51NO8S2 and a molecular weight of 774.01 g/mol. Its IUPAC name is N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
PubChem CID6728184
Molecular FormulaC43H51NO8S2
Molecular Weight774.01 g/mol
Exact Mass773.31
IUPAC NameN-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN(Cc4ccc(OC)cc4OC)S(=O)(=O)c4cccs4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C43H51NO8S2/c1-29-8-6-21-42(2)38(36-19-11-30(24-33(45)15-10-29)25-37(36)41(46)31-12-16-34(50-3)17-13-31)20-22-43(42,47)28-44(54(48,49)40-9-7-23-53-40)27-32-14-18-35(51-4)26-39(32)52-5/h7-9,11-14,16-19,23,25-26,33,38,45,47H,6,10,15,20-22,24,27-28H2,1-5H3/t33-,38-,42-,43+/m0/s1
InChIKeyPWKOROCWDGTUGM-KNSQKADZSA-N
XLogP7.93
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.01
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide (CID 6728184) is N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide is COc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN(Cc4ccc(OC)cc4OC)S(=O)(=O)c4cccs4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1.
What is the InChIKey of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide?
The InChIKey is PWKOROCWDGTUGM-KNSQKADZSA-N. The full InChI is InChI=1S/C43H51NO8S2/c1-29-8-6-21-42(2)38(36-19-11-30(24-33(45)15-10-29)25-37(36)41(46)31-12-16-34(50-3)17-13-31)20-22-43(42,47)28-44(54(48,49)40-9-7-23-53-40)27-32-14-18-35(51-4)26-39(32)52-5/h7-9,11-14,16-19,23,25-26,33,38,45,47H,6,10,15,20-22,24,27-28H2,1-5H3/t33-,38-,42-,43+/m0/s1.
What are the key properties of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide?
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide has a molecular weight of 774.01 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 6728184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).