34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid

C56H42N8O11S3 — CID 136835536

About 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid

34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid (PubChem CID 136835536) has the molecular formula C56H42N8O11S3 and a molecular weight of 1099.20 g/mol. Its IUPAC name is 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid.

Molecular Properties

• Compound Name: 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid
• PubChem CID: 136835536
• Molecular Formula: C56H42N8O11S3
• Molecular Weight: 1099.20 g/mol
• Exact Mass: 1098.21
• IUPAC Name: 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1cccc2cc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3cc12)-c1ccc(S(=O)(=O)O)cc1-7)c1ccc(S(=O)(=O)O)cc61)-c1ccc(S(=O)(=O)O)cc1-5
• InChI: InChI=1S/C56H42N8O11S3/c1-55-18-16-35-34-11-6-30(65)21-29(34)5-10-36(35)46(55)17-20-56(55,66)19-15-27-3-2-4-28-22-41-45(26-40(27)28)54-62-49-38-13-8-32(77(70,71)72)24-43(38)52(60-49)58-47-37-12-7-31(76(67,68)69)23-42(37)51(57-47)59-48-39-14-9-33(78(73,74)75)25-44(39)53(61-48)63-50(41)64-54/h2-4,6-9,11-14,21-26,35-36,46,65-66H,5,10,16-18,20H2,1H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H2,57,58,59,60,61,62,63,64)/t35-,36-,46+,55+,56+/m1/s1
• InChIKey: ZGTDTOOVWLEVAJ-WYPAVULWSA-N
• XLogP: 9.11
• TPSA: 312.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.20
LogP ≤ 5	9.11
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 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid?

The IUPAC name of 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid (CID 136835536) is 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid.

What is the SMILES notation for 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid?

The canonical SMILES for 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1cccc2cc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3cc12)-c1ccc(S(=O)(=O)O)cc1-7)c1ccc(S(=O)(=O)O)cc61)-c1ccc(S(=O)(=O)O)cc1-5.

What is the InChIKey of 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid?

The InChIKey is ZGTDTOOVWLEVAJ-WYPAVULWSA-N. The full InChI is InChI=1S/C56H42N8O11S3/c1-55-18-16-35-34-11-6-30(65)21-29(34)5-10-36(35)46(55)17-20-56(55,66)19-15-27-3-2-4-28-22-41-45(26-40(27)28)54-62-49-38-13-8-32(77(70,71)72)24-43(38)52(60-49)58-47-37-12-7-31(76(67,68)69)23-42(37)51(57-47)59-48-39-14-9-33(78(73,74)75)25-44(39)53(61-48)63-50(41)64-54/h2-4,6-9,11-14,21-26,35-36,46,65-66H,5,10,16-18,20H2,1H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H2,57,58,59,60,61,62,63,64)/t35-,36-,46+,55+,56+/m1/s1.

What are the key properties of 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid?

34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid has a molecular weight of 1099.20 g/mol, XLogP of 9.11, 3 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 34-[2-[(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]ethynyl]-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(40),2,4(9),5,7,10(44),11,13(18),14,16,19,21(42),22(27),23,25,28,30,32,34,36,38-henicosaene-6,15,24-trisulfonic acid is sourced from PubChem (CID 136835536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).