[(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane

C73H88F4N18O15P2S4Si-2 — CID 157140157

About [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane

[(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane (PubChem CID 157140157) has the molecular formula C73H88F4N18O15P2S4Si-2 and a molecular weight of 1751.91 g/mol. Its IUPAC name is [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane.

Molecular Properties

• Compound Name: [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane
• PubChem CID: 157140157
• Molecular Formula: C73H88F4N18O15P2S4Si-2
• Molecular Weight: 1751.91 g/mol
• Exact Mass: 1750.48
• IUPAC Name: [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane
• SMILES: CC.CC[C@H]1O[C@@H]2[C@H](F)[C@@H]1OP([O-])(=S)OC[C@H]1OC([C@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C)n1cnc3c(ncnc31)N(C(=O)c1ccccc1)C/C=C/CCc1ncnc3c1ncn32.O=C(c1ccccc1)N1C/C=C/CCc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](OP(=O)([S-])OC[C@H]3OC([C@H](F)[C@@H]3O)n3cnc4c1ncnc43)[C@H]2F.S.S
• InChI: InChI=1S/C39H48F2N9O7PSSi.C32H32F2N9O8PS.C2H6.2H2S/c1-7-25-31-27(40)37(54-25)49-21-46-29-24(42-19-43-33(29)49)16-12-9-13-17-48(36(51)23-14-10-8-11-15-23)34-30-35(45-20-44-34)50(22-47-30)38-28(41)32(57-60(5,6)39(2,3)4)26(55-38)18-53-58(52,59)56-31;33-21-25(45)20-12-48-52(47,53)51-26-19(11-44)49-32(22(26)34)42-15-39-23-18(35-13-36-27(23)42)9-5-2-6-10-41(30(46)17-7-3-1-4-8-17)28-24-29(38-14-37-28)43(16-40-24)31(21)50-20;1-2;;/h8-11,13-15,19-22,25-28,31-32,37-38H,7,12,16-18H2,1-6H3,(H,52,59);1-4,6-8,13-16,19-22,25-26,31-32,44-45H,5,9-12H2,(H,47,53);1-2H3;2*1H2/p-2/b13-9+;6-2+;;;/t25-,26-,27-,28-,31-,32-,37-,38?,58?;19-,20-,21-,22-,25-,26-,31?,32-,52?;;;/m11.../s1
• InChIKey: AKCFSKYMGNRHDU-BYPRPPSNSA-L
• XLogP: 10.02
• TPSA: 378.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 6
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.91
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane?

The IUPAC name of [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane (CID 157140157) is [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane.

What is the SMILES notation for [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane?

The canonical SMILES for [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane is CC.CC[C@H]1O[C@@H]2[C@H](F)[C@@H]1OP([O-])(=S)OC[C@H]1OC([C@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C)n1cnc3c(ncnc31)N(C(=O)c1ccccc1)C/C=C/CCc1ncnc3c1ncn32.O=C(c1ccccc1)N1C/C=C/CCc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](OP(=O)([S-])OC[C@H]3OC([C@H](F)[C@@H]3O)n3cnc4c1ncnc43)[C@H]2F.S.S.

What is the InChIKey of [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane?

The InChIKey is AKCFSKYMGNRHDU-BYPRPPSNSA-L. The full InChI is InChI=1S/C39H48F2N9O7PSSi.C32H32F2N9O8PS.C2H6.2H2S/c1-7-25-31-27(40)37(54-25)49-21-46-29-24(42-19-43-33(29)49)16-12-9-13-17-48(36(51)23-14-10-8-11-15-23)34-30-35(45-20-44-34)50(22-47-30)38-28(41)32(57-60(5,6)39(2,3)4)26(55-38)18-53-58(52,59)56-31;33-21-25(45)20-12-48-52(47,53)51-26-19(11-44)49-32(22(26)34)42-15-39-23-18(35-13-36-27(23)42)9-5-2-6-10-41(30(46)17-7-3-1-4-8-17)28-24-29(38-14-37-28)43(16-40-24)31(21)50-20;1-2;;/h8-11,13-15,19-22,25-28,31-32,37-38H,7,12,16-18H2,1-6H3,(H,52,59);1-4,6-8,13-16,19-22,25-26,31-32,44-45H,5,9-12H2,(H,47,53);1-2H3;2*1H2/p-2/b13-9+;6-2+;;;/t25-,26-,27-,28-,31-,32-,37-,38?,58?;19-,20-,21-,22-,25-,26-,31?,32-,52?;;;/m11.../s1.

What are the key properties of [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane?

[(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane has a molecular weight of 1751.91 g/mol, XLogP of 10.02, 6 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(13E,26R,28R,29R,34R,35R,36R,38R)-35-[tert-butyl(dimethyl)silyl]oxy-28-ethyl-36,38-difluoro-31-oxido-31-sulfanylidene-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;[(13E,26R,28R,29R,34R,35R,36R,38R)-36,38-difluoro-35-hydroxy-28-(hydroxymethyl)-31-oxo-31-sulfido-27,30,32,37-tetraoxa-2,4,7,9,11,18,20,23,25-nonaza-31λ5-phosphaheptacyclo[32.2.1.126,29.02,6.05,10.017,22.021,25]octatriaconta-3,5,7,9,13,17(22),18,20,23-nonaen-11-yl]-phenylmethanone;ethane;sulfane is sourced from PubChem (CID 157140157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).