(2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C47H80O19 — CID 163005722

About (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163005722) has the molecular formula C47H80O19 and a molecular weight of 949.14 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163005722
• Molecular Formula: C47H80O19
• Molecular Weight: 949.14 g/mol
• Exact Mass: 948.53
• IUPAC Name: (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2CC[C@]3(C)[C@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@H]4O[C@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C[C@]23C)O1
• InChI: InChI=1S/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40-,41-,44+,45-,46-,47+/m1/s1
• InChIKey: MGROSLQKCJXSBT-AEFLFZEESA-N
• XLogP: -1.21
• TPSA: 307.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.14
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163005722) is (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2CC[C@]3(C)[C@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@H]4O[C@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C[C@]23C)O1.

What is the InChIKey of (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is MGROSLQKCJXSBT-AEFLFZEESA-N. The full InChI is InChI=1S/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40-,41-,44+,45-,46-,47+/m1/s1.

What are the key properties of (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 949.14 g/mol, XLogP of -1.21, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163005722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).