(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol

C41H66O13 — CID 162978630

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESC[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H66O13/c1-19-14-21-32(36(4,5)54-34-30(48)28(46)27(45)22(15-42)50-34)53-41(52-21)17-38(7)24-9-8-23-35(2,3)25(51-33-29(47)26(44)20(43)16-49-33)10-11-39(23)18-40(24,39)13-12-37(38,6)31(19)41/h19-34,42-48H,8-18H2,1-7H3/t19-,20-,21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,37-,38+,39-,40+,41-/m1/s1
InChIKeyKNVLQBOEDBKQOU-IRVRWUGSSA-N
MW766.97 g/mol
LogP1.97
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol (PubChem CID 162978630) has the molecular formula C41H66O13 and a molecular weight of 766.97 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol
PubChem CID162978630
Molecular FormulaC41H66O13
Molecular Weight766.97 g/mol
Exact Mass766.45
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESC[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H66O13/c1-19-14-21-32(36(4,5)54-34-30(48)28(46)27(45)22(15-42)50-34)53-41(52-21)17-38(7)24-9-8-23-35(2,3)25(51-33-29(47)26(44)20(43)16-49-33)10-11-39(23)18-40(24,39)13-12-37(38,6)31(19)41/h19-34,42-48H,8-18H2,1-7H3/t19-,20-,21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,37-,38+,39-,40+,41-/m1/s1
InChIKeyKNVLQBOEDBKQOU-IRVRWUGSSA-N
XLogP1.97
TPSA196.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 51.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol with MolForge

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Related Compounds

2-[[(1R,3S,19R,21R)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 46397475
(2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 11944599
(2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10556346
2-[(1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
CID 162854910
(2S,3R,4S,5S)-2-[[(1S,2R,3S,4S,7S,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 163006193
2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
CID 162903019
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,19R,21S,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
CID 15767758
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 125037252
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3S,6S,8R,9R,11S,12S,14R,15R,16S)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5R)-2-methyl-5-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 154496214
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3S,6R,8S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5R)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 163077546
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(6S,9S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 46869262
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,5S,7R,8S,10S,12R,13S,14R,16S,18R,21S)-8-hydroxy-4,7,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy]oxane-3,4,5-triol
CID 124903084

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol (CID 162978630) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol is C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol?
The InChIKey is KNVLQBOEDBKQOU-IRVRWUGSSA-N. The full InChI is InChI=1S/C41H66O13/c1-19-14-21-32(36(4,5)54-34-30(48)28(46)27(45)22(15-42)50-34)53-41(52-21)17-38(7)24-9-8-23-35(2,3)25(51-33-29(47)26(44)20(43)16-49-33)10-11-39(23)18-40(24,39)13-12-37(38,6)31(19)41/h19-34,42-48H,8-18H2,1-7H3/t19-,20-,21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,37-,38+,39-,40+,41-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol has a molecular weight of 766.97 g/mol, XLogP of 1.97, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol is sourced from PubChem (CID 162978630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).