33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

C60H44N8O11S3 — CID 136835532

About 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (PubChem CID 136835532) has the molecular formula C60H44N8O11S3 and a molecular weight of 1149.26 g/mol. Its IUPAC name is 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.

Molecular Properties

• Compound Name: 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
• PubChem CID: 136835532
• Molecular Formula: C60H44N8O11S3
• Molecular Weight: 1149.26 g/mol
• Exact Mass: 1148.23
• IUPAC Name: 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc(C#CC#Cc2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(S(=O)(=O)O)cc2-7)c2ccc(S(=O)(=O)O)cc62)-c2ccc(S(=O)(=O)O)cc2-5)cc1
• InChI: InChI=1S/C60H44N8O11S3/c1-59-24-22-40-39-18-12-35(69)27-33(39)9-17-41(40)50(59)23-25-60(59,70)34-10-6-31(7-11-34)4-2-3-5-32-8-16-42-46(26-32)55-61-51(42)63-56-48-29-37(81(74,75)76)14-20-44(48)53(65-56)67-58-49-30-38(82(77,78)79)15-21-45(49)54(68-58)66-57-47-28-36(80(71,72)73)13-19-43(47)52(62-55)64-57/h6-8,10-16,18-21,26-30,40-41,50,69-70H,9,17,22-25H2,1H3,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,61,62,63,64,65,66,67,68)/t40-,41-,50+,59+,60-/m1/s1
• InChIKey: YBMIVPWFBILHAO-PGIUXPTNSA-N
• XLogP: 9.46
• TPSA: 312.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.26
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

The IUPAC name of 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (CID 136835532) is 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.

What is the SMILES notation for 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

The canonical SMILES for 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc(C#CC#Cc2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(S(=O)(=O)O)cc2-7)c2ccc(S(=O)(=O)O)cc62)-c2ccc(S(=O)(=O)O)cc2-5)cc1.

What is the InChIKey of 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

The InChIKey is YBMIVPWFBILHAO-PGIUXPTNSA-N. The full InChI is InChI=1S/C60H44N8O11S3/c1-59-24-22-40-39-18-12-35(69)27-33(39)9-17-41(40)50(59)23-25-60(59,70)34-10-6-31(7-11-34)4-2-3-5-32-8-16-42-46(26-32)55-61-51(42)63-56-48-29-37(81(74,75)76)14-20-44(48)53(65-56)67-58-49-30-38(82(77,78)79)15-21-45(49)54(68-58)66-57-47-28-36(80(71,72)73)13-19-43(47)52(62-55)64-57/h6-8,10-16,18-21,26-30,40-41,50,69-70H,9,17,22-25H2,1H3,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,61,62,63,64,65,66,67,68)/t40-,41-,50+,59+,60-/m1/s1.

What are the key properties of 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid has a molecular weight of 1149.26 g/mol, XLogP of 9.46, 4 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 33-[4-[4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is sourced from PubChem (CID 136835532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).