(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C49H82O17 — CID 163321596

About (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163321596) has the molecular formula C49H82O17 and a molecular weight of 943.18 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 163321596
• Molecular Formula: C49H82O17
• Molecular Weight: 943.18 g/mol
• Exact Mass: 942.56
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](C[C@H]3CC[C@]4(C)[C@H]5[C@H](O)C=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C49H82O17/c1-22-32(54)35(57)39(61)43(63-22)66-40-29(20-62-42-38(60)36(58)34(56)28(19-50)65-42)64-27(33(55)37(40)59)15-23-9-11-46(6)30(45(23,4)5)10-12-47(7)41(46)26(52)16-24-25-17-44(2,3)13-14-49(25,21-51)31(53)18-48(24,47)8/h16,22-23,25-43,50-61H,9-15,17-21H2,1-8H3/t22-,23+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43-,46-,47+,48+,49+/m0/s1
• InChIKey: FYSPDOVIRIPTOC-UYMPCGPXSA-N
• XLogP: 0.25
• TPSA: 288.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.18
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 163321596) is (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](C[C@H]3CC[C@]4(C)[C@H]5[C@H](O)C=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is FYSPDOVIRIPTOC-UYMPCGPXSA-N. The full InChI is InChI=1S/C49H82O17/c1-22-32(54)35(57)39(61)43(63-22)66-40-29(20-62-42-38(60)36(58)34(56)28(19-50)65-42)64-27(33(55)37(40)59)15-23-9-11-46(6)30(45(23,4)5)10-12-47(7)41(46)26(52)16-24-25-17-44(2,3)13-14-49(25,21-51)31(53)18-48(24,47)8/h16,22-23,25-43,50-61H,9-15,17-21H2,1-8H3/t22-,23+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43-,46-,47+,48+,49+/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 943.18 g/mol, XLogP of 0.25, 9 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163321596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).