(3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol

C38H58O8 — CID 143334182

About (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol

(3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol (PubChem CID 143334182) has the molecular formula C38H58O8 and a molecular weight of 642.87 g/mol. Its IUPAC name is (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol
• PubChem CID: 143334182
• Molecular Formula: C38H58O8
• Molecular Weight: 642.87 g/mol
• Exact Mass: 642.41
• IUPAC Name: (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol
• SMILES: C#C[C@@]12[C@@H](O)C34O[C@H](CC(C)C3[C@@]1(C)CC[C@@]13[C@H](C)[C@@]15CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1C)C(C)(C)[C@@H]5CC[C@@H]23)[C@@H](C(C)(C)O)O4
• InChI: InChI=1S/C38H58O8/c1-10-35-25-12-11-24-32(5,6)26(44-30-20(3)27(40)22(39)18-43-30)13-14-36(24)21(4)37(25,36)16-15-34(35,9)28-19(2)17-23-29(33(7,8)42)46-38(28,45-23)31(35)41/h1,19-31,39-42H,11-18H2,2-9H3/t19?,20-,21-,22+,23-,24+,25+,26+,27-,28?,29+,30+,31-,34-,35-,36-,37+,38?/m1/s1
• InChIKey: FKDBKFCHALXIGT-YHKSMOBBSA-N
• XLogP: 4.26
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.87
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol?

The IUPAC name of (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol (CID 143334182) is (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol.

What is the SMILES notation for (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol?

The canonical SMILES for (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol is C#C[C@@]12[C@@H](O)C34O[C@H](CC(C)C3[C@@]1(C)CC[C@@]13[C@H](C)[C@@]15CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1C)C(C)(C)[C@@H]5CC[C@@H]23)[C@@H](C(C)(C)O)O4.

What is the InChIKey of (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol?

The InChIKey is FKDBKFCHALXIGT-YHKSMOBBSA-N. The full InChI is InChI=1S/C38H58O8/c1-10-35-25-12-11-24-32(5,6)26(44-30-20(3)27(40)22(39)18-43-30)13-14-36(24)21(4)37(25,36)16-15-34(35,9)28-19(2)17-23-29(33(7,8)42)46-38(28,45-23)31(35)41/h1,19-31,39-42H,11-18H2,2-9H3/t19?,20-,21-,22+,23-,24+,25+,26+,27-,28?,29+,30+,31-,34-,35-,36-,37+,38?/m1/s1.

What are the key properties of (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol?

(3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol has a molecular weight of 642.87 g/mol, XLogP of 4.26, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R,6S)-6-[[(2R,3R,4R,7R,9S,12R,13R,14S,17R,19R,21R,22S)-3-ethynyl-2-hydroxy-22-(2-hydroxypropan-2-yl)-8,8,13,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-5-methyloxane-3,4-diol is sourced from PubChem (CID 143334182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).