trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate

C62H47N8Na3O11S3 — CID 136835527

About trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate

trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate (PubChem CID 136835527) has the molecular formula C62H47N8Na3O11S3 and a molecular weight of 1245.27 g/mol. Its IUPAC name is trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate.

Molecular Properties

• Compound Name: trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate
• PubChem CID: 136835527
• Molecular Formula: C62H47N8Na3O11S3
• Molecular Weight: 1245.27 g/mol
• Exact Mass: 1244.22
• IUPAC Name: trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate
• SMILES: C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CCCCC#CC#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.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C62H50N8O11S3.3Na/c1-61-25-22-41-40-18-13-36(71)27-35(40)12-17-42(41)52(61)23-26-62(61,72)24-7-5-3-2-4-6-9-33-10-8-11-34-28-47-51(32-46(33)34)60-68-55-44-20-15-38(83(76,77)78)30-49(44)58(66-55)64-53-43-19-14-37(82(73,74)75)29-48(43)57(63-53)65-54-45-21-16-39(84(79,80)81)31-50(45)59(67-54)69-56(47)70-60;;;/h8,10-11,13-16,18-21,27-32,41-42,52,71-72H,3,5,7,12,17,22-26H2,1H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H2,63,64,65,66,67,68,69,70);;;/q;3*+1/p-3/t41-,42-,52+,61+,62+;;;/m1.../s1
• InChIKey: LJAZDNCNTISECX-FJRJEWOJSA-K
• XLogP: 0.37
• TPSA: 320.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1245.27
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate?

The IUPAC name of trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate (CID 136835527) is trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate.

What is the SMILES notation for trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate?

The canonical SMILES for trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate is C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CCCCC#CC#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.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate?

The InChIKey is LJAZDNCNTISECX-FJRJEWOJSA-K. The full InChI is InChI=1S/C62H50N8O11S3.3Na/c1-61-25-22-41-40-18-13-36(71)27-35(40)12-17-42(41)52(61)23-26-62(61,72)24-7-5-3-2-4-6-9-33-10-8-11-34-28-47-51(32-46(33)34)60-68-55-44-20-15-38(83(76,77)78)30-49(44)58(66-55)64-53-43-19-14-37(82(73,74)75)29-48(43)57(63-53)65-54-45-21-16-39(84(79,80)81)31-50(45)59(67-54)69-56(47)70-60;;;/h8,10-11,13-16,18-21,27-32,41-42,52,71-72H,3,5,7,12,17,22-26H2,1H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H2,63,64,65,66,67,68,69,70);;;/q;3*+1/p-3/t41-,42-,52+,61+,62+;;;/m1.../s1.

What are the key properties of trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate?

trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate has a molecular weight of 1245.27 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;37-[8-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]octa-1,3-diynyl]-25-sulfo-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-7,16-disulfonate is sourced from PubChem (CID 136835527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).