[(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone

C39H49N9O10P2S2Si — CID 157168944

About [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone

[(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone (PubChem CID 157168944) has the molecular formula C39H49N9O10P2S2Si and a molecular weight of 958.04 g/mol. Its IUPAC name is [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone
• PubChem CID: 157168944
• Molecular Formula: C39H49N9O10P2S2Si
• Molecular Weight: 958.04 g/mol
• Exact Mass: 957.23
• IUPAC Name: [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone
• SMILES: CC1C2COP(O)(=S)OC3C(O[Si](C)(C)C(C)(C)C)C4COP(O)(=S)OC1C(O2)n1cnc2c(ncnc21)CC/C=C/CN(C(=O)c1ccccc1)c1ncnc2c1ncn2C3O4
• InChI: InChI=1S/C39H49N9O10P2S2Si/c1-23-26-17-52-60(51,62)57-32-31(58-63(5,6)39(2,3)4)27-18-53-59(50,61)56-30(23)37(54-26)47-21-44-28-25(40-19-41-33(28)47)15-11-8-12-16-46(36(49)24-13-9-7-10-14-24)34-29-35(43-20-42-34)48(22-45-29)38(32)55-27/h7-10,12-14,19-23,26-27,30-32,37-38H,11,15-18H2,1-6H3,(H,50,61)(H,51,62)/b12-8-
• InChIKey: QPWIYNDIEOOBEO-WQLSENKSSA-N
• XLogP: 5.89
• TPSA: 212.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.04
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone?

The IUPAC name of [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone (CID 157168944) is [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone.

What is the SMILES notation for [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone?

The canonical SMILES for [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone is CC1C2COP(O)(=S)OC3C(O[Si](C)(C)C(C)(C)C)C4COP(O)(=S)OC1C(O2)n1cnc2c(ncnc21)CC/C=C/CN(C(=O)c1ccccc1)c1ncnc2c1ncn2C3O4.

What is the InChIKey of [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone?

The InChIKey is QPWIYNDIEOOBEO-WQLSENKSSA-N. The full InChI is InChI=1S/C39H49N9O10P2S2Si/c1-23-26-17-52-60(51,62)57-32-31(58-63(5,6)39(2,3)4)27-18-53-59(50,61)56-30(23)37(54-26)47-21-44-28-25(40-19-41-33(28)47)15-11-8-12-16-46(36(49)24-13-9-7-10-14-24)34-29-35(43-20-42-34)48(22-45-29)38(32)55-27/h7-10,12-14,19-23,26-27,30-32,37-38H,11,15-18H2,1-6H3,(H,50,61)(H,51,62)/b12-8-.

What are the key properties of [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone?

[(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone has a molecular weight of 958.04 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(14E)-37-[tert-butyl(dimethyl)silyl]oxy-33,39-dihydroxy-30-methyl-33,39-bis(sulfanylidene)-28,32,34,38,40,42-hexaoxa-3,5,8,10,12,19,21,24,26-nonaza-33λ5,39λ5-diphosphaoctacyclo[27.8.4.12,36.03,7.06,11.018,23.022,26.027,31]dotetraconta-4,6,8,10,14,18(23),19,21,24-nonaen-12-yl]-phenylmethanone is sourced from PubChem (CID 157168944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).