(1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol

C48H60O32P4 — CID 24939688

About (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol

(1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol (PubChem CID 24939688) has the molecular formula C48H60O32P4 and a molecular weight of 1272.87 g/mol. Its IUPAC name is (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol.

Molecular Properties

• Compound Name: (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol
• PubChem CID: 24939688
• Molecular Formula: C48H60O32P4
• Molecular Weight: 1272.87 g/mol
• Exact Mass: 1272.20
• IUPAC Name: (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol
• SMILES: O=P1(O)OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)OC[C@@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)OC[C@@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@H]2O1
• InChI: InChI=1S/C48H60O32P4/c49-33-37(53)45(69-25-13-5-1-6-14-25)73-29-21-65-81(57,58)78-42-31(75-46(38(54)34(42)50)70-26-15-7-2-8-16-26)23-67-83(61,62)80-44-32(76-48(40(56)36(44)52)72-28-19-11-4-12-20-28)24-68-84(63,64)79-43-30(22-66-82(59,60)77-41(29)33)74-47(39(55)35(43)51)71-27-17-9-3-10-18-27/h1-20,29-56H,21-24H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46-,47-,48-/m1/s1
• InChIKey: ZNSXHVYGOTZGGV-RFZKAJEESA-N
• XLogP: 0.11
• TPSA: 458.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.87
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol?

The IUPAC name of (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol (CID 24939688) is (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol.

What is the SMILES notation for (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol?

The canonical SMILES for (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol is O=P1(O)OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)OC[C@@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)OC[C@@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@H]2O1.

What is the InChIKey of (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol?

The InChIKey is ZNSXHVYGOTZGGV-RFZKAJEESA-N. The full InChI is InChI=1S/C48H60O32P4/c49-33-37(53)45(69-25-13-5-1-6-14-25)73-29-21-65-81(57,58)78-42-31(75-46(38(54)34(42)50)70-26-15-7-2-8-16-26)23-67-83(61,62)80-44-32(76-48(40(56)36(44)52)72-28-19-11-4-12-20-28)24-68-84(63,64)79-43-30(22-66-82(59,60)77-41(29)33)74-47(39(55)35(43)51)71-27-17-9-3-10-18-27/h1-20,29-56H,21-24H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46-,47-,48-/m1/s1.

What are the key properties of (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol?

(1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol has a molecular weight of 1272.87 g/mol, XLogP of 0.11, 8 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol is sourced from PubChem (CID 24939688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).