(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C53H69N5O12 — CID 89273705

About (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89273705) has the molecular formula C53H69N5O12 and a molecular weight of 968.16 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 89273705
• Molecular Formula: C53H69N5O12
• Molecular Weight: 968.16 g/mol
• Exact Mass: 967.49
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCC1=C(CC)c2nc1cc1[nH]c(c(CC)c1CC)c(-c1ccc(O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(O)c1)c1[nH]c(cc3nc(n2)C(CC)=C3CC)c(CC)c1CC
• InChI: InChI=1S/C53H69N5O12/c1-9-25-29(13-5)42-41(24-17-18-38(37(61)19-24)67-52-48(66)46(64)49(40(23-60)69-52)70-53-47(65)45(63)44(62)39(22-59)68-53)43-30(14-6)26(10-2)34(55-43)21-36-28(12-4)32(16-8)51(57-36)58-50-31(15-7)27(11-3)35(56-50)20-33(25)54-42/h17-21,39-40,44-49,52-55,59-66H,9-16,22-23H2,1-8H3/b33-20-,34-21-,35-20-,36-21-,42-41-,43-41-,58-50-,58-51-/t39-,40-,44+,45+,46-,47-,48-,49+,52-,53+/m1/s1
• InChIKey: MSSRMZMOBUBPCZ-QJHLOGPUSA-N
• XLogP: 5.80
• TPSA: 269.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	968.16
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89273705) is (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC1=C(CC)c2nc1cc1[nH]c(c(CC)c1CC)c(-c1ccc(O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(O)c1)c1[nH]c(cc3nc(n2)C(CC)=C3CC)c(CC)c1CC.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is MSSRMZMOBUBPCZ-QJHLOGPUSA-N. The full InChI is InChI=1S/C53H69N5O12/c1-9-25-29(13-5)42-41(24-17-18-38(37(61)19-24)67-52-48(66)46(64)49(40(23-60)69-52)70-53-47(65)45(63)44(62)39(22-59)68-53)43-30(14-6)26(10-2)34(55-43)21-36-28(12-4)32(16-8)51(57-36)58-50-31(15-7)27(11-3)35(56-50)20-33(25)54-42/h17-21,39-40,44-49,52-55,59-66H,9-16,22-23H2,1-8H3/b33-20-,34-21-,35-20-,36-21-,42-41-,43-41-,58-50-,58-51-/t39-,40-,44+,45+,46-,47-,48-,49+,52-,53+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 968.16 g/mol, XLogP of 5.80, 15 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89273705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).