N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide

C49H59NO5S2 — CID 6727728

IUPACN-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1
InChIInChI=1S/C49H59NO5S2/c1-33-10-8-25-48(4)43(24-26-49(48,53)32-50(57(54,55)45-13-9-27-56-45)31-38-20-21-39-30-44(38)47(39,2)3)41-23-15-34(28-40(51)22-14-33)29-42(41)46(52)37-18-16-36(17-19-37)35-11-6-5-7-12-35/h5-7,9-13,15-19,23,27,29,38-40,43-44,51,53H,8,14,20-22,24-26,28,30-32H2,1-4H3/t38-,39-,40-,43-,44-,48-,49+/m0/s1
InChIKeyNDPKXOBPWPWRGY-ZSGGNJNCSA-N
MW806.15 g/mol
LogP10.45
Rot. Bonds9

About N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide

N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide (PubChem CID 6727728) has the molecular formula C49H59NO5S2 and a molecular weight of 806.15 g/mol. Its IUPAC name is N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide
PubChem CID6727728
Molecular FormulaC49H59NO5S2
Molecular Weight806.15 g/mol
Exact Mass805.38
IUPAC NameN-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1
InChIInChI=1S/C49H59NO5S2/c1-33-10-8-25-48(4)43(24-26-49(48,53)32-50(57(54,55)45-13-9-27-56-45)31-38-20-21-39-30-44(38)47(39,2)3)41-23-15-34(28-40(51)22-14-33)29-42(41)46(52)37-18-16-36(17-19-37)35-11-6-5-7-12-35/h5-7,9-13,15-19,23,27,29,38-40,43-44,51,53H,8,14,20-22,24-26,28,30-32H2,1-4H3/t38-,39-,40-,43-,44-,48-,49+/m0/s1
InChIKeyNDPKXOBPWPWRGY-ZSGGNJNCSA-N
XLogP10.45
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.15
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide (CID 6727728) is N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1.
What is the InChIKey of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide?
The InChIKey is NDPKXOBPWPWRGY-ZSGGNJNCSA-N. The full InChI is InChI=1S/C49H59NO5S2/c1-33-10-8-25-48(4)43(24-26-49(48,53)32-50(57(54,55)45-13-9-27-56-45)31-38-20-21-39-30-44(38)47(39,2)3)41-23-15-34(28-40(51)22-14-33)29-42(41)46(52)37-18-16-36(17-19-37)35-11-6-5-7-12-35/h5-7,9-13,15-19,23,27,29,38-40,43-44,51,53H,8,14,20-22,24-26,28,30-32H2,1-4H3/t38-,39-,40-,43-,44-,48-,49+/m0/s1.
What are the key properties of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide?
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide has a molecular weight of 806.15 g/mol, XLogP of 10.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 6727728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).