zinc (8R,9S,13S,14S,17R)-13-methyl-17-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C72H66N8O2Zn — CID 73354834

About zinc (8R,9S,13S,14S,17R)-13-methyl-17-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-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-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 73354834) has the molecular formula C72H66N8O2Zn and a molecular weight of 1140.76 g/mol. Its IUPAC name is zinc (8R,9S,13S,14S,17R)-13-methyl-17-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-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-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 73354834
• Molecular Formula: C72H66N8O2Zn
• Molecular Weight: 1140.76 g/mol
• Exact Mass: 1138.46
• IUPAC Name: zinc (8R,9S,13S,14S,17R)-13-methyl-17-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CCCCc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CCCC)cc41)-c1ccc(C#CC#Cc4cccc([C@@]5(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@@]65C)c4)cc1-3)c1ccc(CCCC)cc21.[Zn+2]
• InChI: InChI=1S/C72H66N8O2.Zn/c1-5-8-14-44-21-27-54-58(38-44)67-73-63(54)75-68-60-40-46(16-10-7-3)23-29-56(60)65(77-68)79-70-61-41-47(24-30-57(61)66(80-70)78-69-59-39-45(15-9-6-2)22-28-55(59)64(74-67)76-69)18-12-11-17-43-19-13-20-49(37-43)72(82)36-34-62-53-31-25-48-42-50(81)26-32-51(48)52(53)33-35-71(62,72)4;/h13,19-24,26-30,32,37-42,52-53,62,82H,5-10,14-16,25,31,33-36H2,1-4H3,(H-2,73,74,75,76,77,78,79,80,81);/q-2;+2/t52-,53-,62+,71+,72+;/m1./s1
• InChIKey: IWJYTZQIDFSCNM-JPBYWTBSSA-N
• XLogP: 15.01
• TPSA: 146.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.76
LogP ≤ 5	15.01
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-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-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-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 73354834) is zinc (8R,9S,13S,14S,17R)-13-methyl-17-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-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-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-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-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CCCCc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CCCC)cc41)-c1ccc(C#CC#Cc4cccc([C@@]5(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@@]65C)c4)cc1-3)c1ccc(CCCC)cc21.[Zn+2].

What is the InChIKey of zinc (8R,9S,13S,14S,17R)-13-methyl-17-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is IWJYTZQIDFSCNM-JPBYWTBSSA-N. The full InChI is InChI=1S/C72H66N8O2.Zn/c1-5-8-14-44-21-27-54-58(38-44)67-73-63(54)75-68-60-40-46(16-10-7-3)23-29-56(60)65(77-68)79-70-61-41-47(24-30-57(61)66(80-70)78-69-59-39-45(15-9-6-2)22-28-55(59)64(74-67)76-69)18-12-11-17-43-19-13-20-49(37-43)72(82)36-34-62-53-31-25-48-42-50(81)26-32-51(48)52(53)33-35-71(62,72)4;/h13,19-24,26-30,32,37-42,52-53,62,82H,5-10,14-16,25,31,33-36H2,1-4H3,(H-2,73,74,75,76,77,78,79,80,81);/q-2;+2/t52-,53-,62+,71+,72+;/m1./s1.

What are the key properties of zinc (8R,9S,13S,14S,17R)-13-methyl-17-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-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-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 1140.76 g/mol, XLogP of 15.01, 10 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-[3-[4-(15,24,33-tributyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)buta-1,3-diynyl]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 73354834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).