Question 1

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

Accepted Answer

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162892171) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Question 2

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

Accepted Answer

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(C[C@H](O)C(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.

Question 3

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

Accepted Answer

The InChIKey is XXYLCXAODWJTRY-GNJUQFGYSA-N. The full InChI is InChI=1S/C42H68O14/c1-20-28(47)31(50)33(56-34-32(51)30(49)29(48)21(17-43)54-34)35(53-20)55-27-10-11-37(4)22(38(27,5)18-44)8-12-39(6)23(37)9-13-42-24-14-36(2,3)25(45)16-41(24,19-52-42)26(46)15-40(39,42)7/h9,13,20-35,43-51H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1.

Question 4

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

Accepted Answer

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 796.99 g/mol, XLogP of 0.75, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162892171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	796.99
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	162892171
Molecular Formula	C42H68O14
Molecular Weight	796.99 g/mol
Exact Mass	796.46
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(C[C@H](O)C(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C42H68O14/c1-20-28(47)31(50)33(56-34-32(51)30(49)29(48)21(17-43)54-34)35(53-20)55-27-10-11-37(4)22(38(27,5)18-44)8-12-39(6)23(37)9-13-42-24-14-36(2,3)25(45)16-41(24,19-52-42)26(46)15-40(39,42)7/h9,13,20-35,43-51H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
InChIKey	XXYLCXAODWJTRY-GNJUQFGYSA-N
XLogP	0.75
TPSA	228.22 Å²
H-Bond Donors	9
H-Bond Acceptors	14
Rotatable Bonds	6
Heavy Atoms	56
Complexity	—