(2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

C46H72O17 — CID 170228017

About (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 170228017) has the molecular formula C46H72O17 and a molecular weight of 897.06 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 170228017
• Molecular Formula: C46H72O17
• Molecular Weight: 897.06 g/mol
• Exact Mass: 896.48
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(=O)[C@@]12CCC3C(=CCC4[C@@]3(C)CCC3[C@@H](C)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]34C)[C@@H]1C[C@@H](C)CC2
• InChI: InChI=1S/C46H72O17/c1-19-9-15-46(22(4)48)16-11-25-23(26(46)17-19)7-8-29-44(5)14-12-27(20(2)24(44)10-13-45(25,29)6)59-43-39(63-42-35(54)33(52)31(50)28(18-47)60-42)37(36(55)38(62-43)40(56)57)61-41-34(53)32(51)30(49)21(3)58-41/h7,19-21,24-39,41-43,47,49-55H,8-18H2,1-6H3,(H,56,57)/t19-,20+,21-,24?,25?,26-,27-,28+,29?,30-,31-,32+,33-,34+,35+,36-,37-,38-,39+,41-,42-,43+,44-,45-,46+/m0/s1
• InChIKey: VWNLDMDGBRJHJN-MKACTLICSA-N
• XLogP: 1.16
• TPSA: 271.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.06
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (CID 170228017) is (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is CC(=O)[C@@]12CCC3C(=CCC4[C@@]3(C)CCC3[C@@H](C)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]34C)[C@@H]1C[C@@H](C)CC2.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is VWNLDMDGBRJHJN-MKACTLICSA-N. The full InChI is InChI=1S/C46H72O17/c1-19-9-15-46(22(4)48)16-11-25-23(26(46)17-19)7-8-29-44(5)14-12-27(20(2)24(44)10-13-45(25,29)6)59-43-39(63-42-35(54)33(52)31(50)28(18-47)60-42)37(36(55)38(62-43)40(56)57)61-41-34(53)32(51)30(49)21(3)58-41/h7,19-21,24-39,41-43,47,49-55H,8-18H2,1-6H3,(H,56,57)/t19-,20+,21-,24?,25?,26-,27-,28+,29?,30-,31-,32+,33-,34+,35+,36-,37-,38-,39+,41-,42-,43+,44-,45-,46+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 897.06 g/mol, XLogP of 1.16, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,11S,12aS,14bS)-8a-acetyl-4,6a,11,14b-tetramethyl-2,3,4,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 170228017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).