(2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C48H78O17 — CID 162859938

About (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162859938) has the molecular formula C48H78O17 and a molecular weight of 927.13 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162859938
• Molecular Formula: C48H78O17
• Molecular Weight: 927.13 g/mol
• Exact Mass: 926.52
• IUPAC Name: (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@H]1[C@H](C)[C@@H](O)C[C@]23CO[C@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13
• InChI: InChI=1S/C48H78O17/c1-20-21(2)39-47(16-24(20)50)19-59-48(39)15-11-27-44(7)13-12-29(43(5,6)26(44)10-14-45(27,8)46(48,9)17-28(47)51)63-41-37(34(56)31(53)23(4)61-41)65-42-38(35(57)32(54)25(18-49)62-42)64-40-36(58)33(55)30(52)22(3)60-40/h11,15,20-42,49-58H,10,12-14,16-19H2,1-9H3/t20-,21-,22-,23+,24-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45+,46-,47-,48+/m0/s1
• InChIKey: QMTJQYFIEZNPTM-QXZMIFQBSA-N
• XLogP: 0.48
• TPSA: 266.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.13
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162859938) is (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@H]1[C@H](C)[C@@H](O)C[C@]23CO[C@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13.

What is the InChIKey of (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is QMTJQYFIEZNPTM-QXZMIFQBSA-N. The full InChI is InChI=1S/C48H78O17/c1-20-21(2)39-47(16-24(20)50)19-59-48(39)15-11-27-44(7)13-12-29(43(5,6)26(44)10-14-45(27,8)46(48,9)17-28(47)51)63-41-37(34(56)31(53)23(4)61-41)65-42-38(35(57)32(54)25(18-49)62-42)64-40-36(58)33(55)30(52)22(3)60-40/h11,15,20-42,49-58H,10,12-14,16-19H2,1-9H3/t20-,21-,22-,23+,24-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45+,46-,47-,48+/m0/s1.

What are the key properties of (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 927.13 g/mol, XLogP of 0.48, 7 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17R,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162859938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).