zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(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)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C64H62N8O2Zn — CID 73351846

About zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(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)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-(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)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 73351846) has the molecular formula C64H62N8O2Zn and a molecular weight of 1040.64 g/mol. Its IUPAC name is zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(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)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-(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)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 73351846
• Molecular Formula: C64H62N8O2Zn
• Molecular Weight: 1040.64 g/mol
• Exact Mass: 1038.43
• IUPAC Name: zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(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)ethynyl]-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#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc1-3)c1ccc(CCCC)cc21.[Zn+2]
• InChI: InChI=1S/C64H62N8O2.Zn/c1-5-8-11-37-14-20-46-50(32-37)59-65-55(46)67-60-52-34-39(13-10-7-3)16-22-48(52)57(69-60)71-62-53-35-40(17-23-49(53)58(72-62)70-61-51-33-38(12-9-6-2)15-21-47(51)56(66-59)68-61)26-30-64(74)31-28-54-45-24-18-41-36-42(73)19-25-43(41)44(45)27-29-63(54,64)4;/h14-17,19-23,25,32-36,44-45,54,74H,5-13,18,24,27-29,31H2,1-4H3,(H-2,65,66,67,68,69,70,71,72,73);/q-2;+2/t44-,45-,54+,63+,64-;/m1./s1
• InChIKey: IRRAEEOXWVWCED-QWKBSOTMSA-N
• XLogP: 13.50
• TPSA: 146.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.64
LogP ≤ 5	13.50
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-(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)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-(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)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 73351846) is zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(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)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-(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)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-(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)ethynyl]-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#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc1-3)c1ccc(CCCC)cc21.[Zn+2].

What is the InChIKey of zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(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)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is IRRAEEOXWVWCED-QWKBSOTMSA-N. The full InChI is InChI=1S/C64H62N8O2.Zn/c1-5-8-11-37-14-20-46-50(32-37)59-65-55(46)67-60-52-34-39(13-10-7-3)16-22-48(52)57(69-60)71-62-53-35-40(17-23-49(53)58(72-62)70-61-51-33-38(12-9-6-2)15-21-47(51)56(66-59)68-61)26-30-64(74)31-28-54-45-24-18-41-36-42(73)19-25-43(41)44(45)27-29-63(54,64)4;/h14-17,19-23,25,32-36,44-45,54,74H,5-13,18,24,27-29,31H2,1-4H3,(H-2,65,66,67,68,69,70,71,72,73);/q-2;+2/t44-,45-,54+,63+,64-;/m1./s1.

What are the key properties of zinc (8R,9S,13S,14S,17R)-13-methyl-17-[2-(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)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-(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)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 1040.64 g/mol, XLogP of 13.50, 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-(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)ethynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 73351846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).