(1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide

C24H26F2N10O8P2S2 — CID 153278306

About (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide

(1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide (PubChem CID 153278306) has the molecular formula C24H26F2N10O8P2S2 and a molecular weight of 752.65 g/mol. Its IUPAC name is (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide.

Molecular Properties

• Compound Name: (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide
• PubChem CID: 153278306
• Molecular Formula: C24H26F2N10O8P2S2
• Molecular Weight: 752.65 g/mol
• Exact Mass: 752.12
• IUPAC Name: (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide
• SMILES: [2H]/C1=C(\[2H])C([2H])([2H])Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](F)[C@@H](O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)n2cnc3c(ncnc32)NC1([2H])[2H]
• InChI: InChI=1S/C24H26F2N10O8P2S2/c25-13-17-11-5-39-46(38,48)44-18-12(6-40-45(37,47)43-17)42-24(14(18)26)36-10-34-16-20(30-8-32-22(16)36)28-4-2-1-3-27-19-15-21(31-7-29-19)35(9-33-15)23(13)41-11/h1-2,7-14,17-18,23-24H,3-6H2,(H,37,47)(H,38,48)(H,27,29,31)(H,28,30,32)/b2-1-/t11-,12-,13-,14-,17-,18-,23-,24-,45?,46?/m1/s1/i1D,2D,3D2,4D2
• InChIKey: YQSAUMRQALUWNS-BPQOHALGSA-N
• XLogP: 2.60
• TPSA: 203.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.65
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide?

The IUPAC name of (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide (CID 153278306) is (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide.

What is the SMILES notation for (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide?

The canonical SMILES for (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide is [2H]/C1=C(\[2H])C([2H])([2H])Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](F)[C@@H](O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)n2cnc3c(ncnc32)NC1([2H])[2H].

What is the InChIKey of (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide?

The InChIKey is YQSAUMRQALUWNS-BPQOHALGSA-N. The full InChI is InChI=1S/C24H26F2N10O8P2S2/c25-13-17-11-5-39-46(38,48)44-18-12(6-40-45(37,47)43-17)42-24(14(18)26)36-10-34-16-20(30-8-32-22(16)36)28-4-2-1-3-27-19-15-21(31-7-29-19)35(9-33-15)23(13)41-11/h1-2,7-14,17-18,23-24H,3-6H2,(H,37,47)(H,38,48)(H,27,29,31)(H,28,30,32)/b2-1-/t11-,12-,13-,14-,17-,18-,23-,24-,45?,46?/m1/s1/i1D,2D,3D2,4D2.

What are the key properties of (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide?

(1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide has a molecular weight of 752.65 g/mol, XLogP of 2.60, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,15E,28R,29R,30R,31R,36R,41R)-14,14,15,16,17,17-hexadeuterio-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34λ5,39λ5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide is sourced from PubChem (CID 153278306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).