(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C61H100O29 — CID 163019148

About (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163019148) has the molecular formula C61H100O29 and a molecular weight of 1297.44 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163019148
• Molecular Formula: C61H100O29
• Molecular Weight: 1297.44 g/mol
• Exact Mass: 1296.64
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)[C@@H](O)[C@H](O)[C@]12CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C61H100O29/c1-23-15-60(8)24(9-10-32-58(6)13-12-33(57(4,5)31(58)11-14-59(32,60)7)89-53-46(77)42(73)37(68)29(87-53)20-81-51-44(75)39(70)34(65)26(17-62)84-51)25-16-56(2,3)49(79)50(80)61(23,25)22-83-55-48(90-54-47(78)41(72)36(67)28(19-64)86-54)43(74)38(69)30(88-55)21-82-52-45(76)40(71)35(66)27(18-63)85-52/h9,25-55,62-80H,1,10-22H2,2-8H3/t25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,58-,59+,60+,61+/m0/s1
• InChIKey: LCAQGXSMROJEAF-MALNQDCLSA-N
• XLogP: -5.63
• TPSA: 476.67 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.44
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

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,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163019148) is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)[C@@H](O)[C@H](O)[C@]12CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LCAQGXSMROJEAF-MALNQDCLSA-N. The full InChI is InChI=1S/C61H100O29/c1-23-15-60(8)24(9-10-32-58(6)13-12-33(57(4,5)31(58)11-14-59(32,60)7)89-53-46(77)42(73)37(68)29(87-53)20-81-51-44(75)39(70)34(65)26(17-62)84-51)25-16-56(2,3)49(79)50(80)61(23,25)22-83-55-48(90-54-47(78)41(72)36(67)28(19-64)86-54)43(74)38(69)30(88-55)21-82-52-45(76)40(71)35(66)27(18-63)85-52/h9,25-55,62-80H,1,10-22H2,2-8H3/t25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,58-,59+,60+,61+/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1297.44 g/mol, XLogP of -5.63, 16 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3R,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-methylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163019148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).