(2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol

C48H42O14 — CID 10819331

About (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol

(2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol (PubChem CID 10819331) has the molecular formula C48H42O14 and a molecular weight of 842.85 g/mol. Its IUPAC name is (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol.

Molecular Properties

• Compound Name: (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
• PubChem CID: 10819331
• Molecular Formula: C48H42O14
• Molecular Weight: 842.85 g/mol
• Exact Mass: 842.26
• IUPAC Name: (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
• SMILES: OC[C@H]1OC(c2c(O)cc3c(c2O)[C@H](c2ccc(O)cc2)[C@H]2c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4[C@@H](c4ccc(O)cc4)[C@H]32)[C@H](c2ccc(O)cc2)O5)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C48H42O14/c49-18-33-43(57)45(59)46(60)48(62-33)42-31(56)17-29-39-34(19-1-7-22(50)8-2-19)36-27(13-25(53)15-30(36)55)41-37-28(38(39)35(40(29)44(42)58)20-3-9-23(51)10-4-20)14-26(54)16-32(37)61-47(41)21-5-11-24(52)12-6-21/h1-17,33-35,38-39,41,43,45-60H,18H2/t33-,34-,35-,38-,39+,41-,43-,45+,46-,47+,48?/m1/s1
• InChIKey: BMSYJDJSHHZEPU-RHFQCWDJSA-N
• XLogP: 5.27
• TPSA: 261.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	842.85
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol?

The IUPAC name of (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol (CID 10819331) is (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol.

What is the SMILES notation for (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol?

The canonical SMILES for (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol is OC[C@H]1OC(c2c(O)cc3c(c2O)[C@H](c2ccc(O)cc2)[C@H]2c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4[C@@H](c4ccc(O)cc4)[C@H]32)[C@H](c2ccc(O)cc2)O5)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol?

The InChIKey is BMSYJDJSHHZEPU-RHFQCWDJSA-N. The full InChI is InChI=1S/C48H42O14/c49-18-33-43(57)45(59)46(60)48(62-33)42-31(56)17-29-39-34(19-1-7-22(50)8-2-19)36-27(13-25(53)15-30(36)55)41-37-28(38(39)35(40(29)44(42)58)20-3-9-23(51)10-4-20)14-26(54)16-32(37)61-47(41)21-5-11-24(52)12-6-21/h1-17,33-35,38-39,41,43,45-60H,18H2/t33-,34-,35-,38-,39+,41-,43-,45+,46-,47+,48?/m1/s1.

What are the key properties of (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol?

(2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol has a molecular weight of 842.85 g/mol, XLogP of 5.27, 5 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol is sourced from PubChem (CID 10819331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).