zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C76H68N8O2Zn — CID 73354835

About zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 73354835) has the molecular formula C76H68N8O2Zn and a molecular weight of 1190.82 g/mol. Its IUPAC name is zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 73354835
• Molecular Formula: C76H68N8O2Zn
• Molecular Weight: 1190.82 g/mol
• Exact Mass: 1188.48
• IUPAC Name: zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CCCCc1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccc(CCCC)cc5cc41)-c1ccc(C#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc1-3)c1cc3ccc(CCCC)cc3cc21.[Zn+2]
• InChI: InChI=1S/C76H68N8O2.Zn/c1-5-8-11-43-14-18-47-37-60-63(40-51(47)32-43)72-78-67-58-23-17-46(26-30-76(86)31-28-66-57-24-21-50-36-54(85)22-25-55(50)56(57)27-29-75(66,76)4)35-59(58)68(77-67)79-69-61-38-48-19-15-44(12-9-6-2)33-52(48)41-64(61)73(81-69)83-71-62-39-49-20-16-45(13-10-7-3)34-53(49)42-65(62)74(84-71)82-70(60)80-72;/h14-20,22-23,25,32-42,56-57,66,86H,5-13,21,24,27-29,31H2,1-4H3,(H-2,77,78,79,80,81,82,83,84,85);/q-2;+2/t56-,57-,66+,75+,76-;/m1./s1
• InChIKey: GSZVQFVECFBNMC-GKOSBCPBSA-N
• XLogP: 16.96
• TPSA: 146.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1190.82
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 73354835) is zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CCCCc1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccc(CCCC)cc5cc41)-c1ccc(C#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc1-3)c1cc3ccc(CCCC)cc3cc21.[Zn+2].

What is the InChIKey of zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is GSZVQFVECFBNMC-GKOSBCPBSA-N. The full InChI is InChI=1S/C76H68N8O2.Zn/c1-5-8-11-43-14-18-47-37-60-63(40-51(47)32-43)72-78-67-58-23-17-46(26-30-76(86)31-28-66-57-24-21-50-36-54(85)22-25-55(50)56(57)27-29-75(66,76)4)35-59(58)68(77-67)79-69-61-38-48-19-15-44(12-9-6-2)33-52(48)41-64(61)73(81-69)83-71-62-39-49-20-16-45(13-10-7-3)34-53(49)42-65(62)74(84-71)82-70(60)80-72;/h14-20,22-23,25,32-42,56-57,66,86H,5-13,21,24,27-29,31H2,1-4H3,(H-2,77,78,79,80,81,82,83,84,85);/q-2;+2/t56-,57-,66+,75+,76-;/m1./s1.

What are the key properties of zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 1190.82 g/mol, XLogP of 16.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(8,21,43-tributyl-2,15,28,37,50,52-hexaza-49,51-diazanidadodecacyclo[36.10.1.13,14.116,27.129,36.04,13.06,11.017,26.019,24.030,35.039,48.041,46]dopentaconta-1(48),2,4(13),5,7,9,11,14(52),15,17(26),18,20,22,24,27,29(50),30(35),31,33,36,38,40,42,44,46-pentacosaen-32-yl)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 73354835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).