(1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol

C24H28F2N10O10P2S2 — CID 153278310

About (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol

(1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol (PubChem CID 153278310) has the molecular formula C24H28F2N10O10P2S2 and a molecular weight of 780.63 g/mol. Its IUPAC name is (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol.

Molecular Properties

• Compound Name: (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol
• PubChem CID: 153278310
• Molecular Formula: C24H28F2N10O10P2S2
• Molecular Weight: 780.63 g/mol
• Exact Mass: 780.09
• IUPAC Name: (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol
• SMILES: O=P1(S)OC[C@H]2OC3[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@H]([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC[C@H](O)[C@@H](O)CNc1ncnc2c1ncn23
• InChI: InChI=1S/C24H28F2N10O10P2S2/c25-13-17-11-3-41-48(40,50)46-18-12(4-42-47(39,49)45-17)44-24(14(18)26)36-8-34-16-20(30-6-32-22(16)36)28-2-10(38)9(37)1-27-19-15-21(31-5-29-19)35(7-33-15)23(13)43-11/h5-14,17-18,23-24,37-38H,1-4H2,(H,39,49)(H,40,50)(H,27,29,31)(H,28,30,32)/t9-,10-,11+,12+,13+,14+,17+,18+,23+,24?,47?,48?/m0/s1
• InChIKey: ASOGIBQBQWEALK-GBJAPKHESA-N
• XLogP: 0.77
• TPSA: 244.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.63
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol?

The IUPAC name of (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol (CID 153278310) is (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol.

What is the SMILES notation for (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol?

The canonical SMILES for (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol is O=P1(S)OC[C@H]2OC3[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@H]([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC[C@H](O)[C@@H](O)CNc1ncnc2c1ncn23.

What is the InChIKey of (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol?

The InChIKey is ASOGIBQBQWEALK-GBJAPKHESA-N. The full InChI is InChI=1S/C24H28F2N10O10P2S2/c25-13-17-11-3-41-48(40,50)46-18-12(4-42-47(39,49)45-17)44-24(14(18)26)36-8-34-16-20(30-6-32-22(16)36)28-2-10(38)9(37)1-27-19-15-21(31-5-29-19)35(7-33-15)23(13)43-11/h5-14,17-18,23-24,37-38H,1-4H2,(H,39,49)(H,40,50)(H,27,29,31)(H,28,30,32)/t9-,10-,11+,12+,13+,14+,17+,18+,23+,24?,47?,48?/m0/s1.

What are the key properties of (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol?

(1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol has a molecular weight of 780.63 g/mol, XLogP of 0.77, 0 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,15S,16S,28R,29R,30R,31R,36R,41R)-29,41-difluoro-34-hydroxy-39-oxo-39-sulfanyl-34-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),8,10,19(24),20,22,25-octaene-15,16-diol is sourced from PubChem (CID 153278310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).