(4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C45H72O16 — CID 125040247

IUPAC(4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55)/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,42-,43-,44-,45-/m1/s1
InChIKeyTVXISIJXIXGTQS-SHJMJYSXSA-N
MW869.05 g/mol
LogP1.59
Rot. Bonds7

About (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 125040247) has the molecular formula C45H72O16 and a molecular weight of 869.05 g/mol. Its IUPAC name is (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID125040247
Molecular FormulaC45H72O16
Molecular Weight869.05 g/mol
Exact Mass868.48
IUPAC Name(4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55)/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,42-,43-,44-,45-/m1/s1
InChIKeyTVXISIJXIXGTQS-SHJMJYSXSA-N
XLogP1.59
TPSA254.52 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.05
LogP ≤ 51.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102147384
(4aR,5R,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 124871765
6-[(8a-carboxy-8-hydroxy-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)oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
CID 163065090
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-carboxy-8-hydroxy-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]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
CID 163189768
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162931057
(4aR,5R,6aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 11828777
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 54581282
6-[(8a-carboxy-8-hydroxy-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)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 3846150
10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 56670738
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 10373135
(4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 163005901
(4aR,5S,6aR,6aS,6bR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 131632310

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 125040247) is (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1.
What is the InChIKey of (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is TVXISIJXIXGTQS-SHJMJYSXSA-N. The full InChI is InChI=1S/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55)/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,42-,43-,44-,45-/m1/s1.
What are the key properties of (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 869.05 g/mol, XLogP of 1.59, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3S,4S,5S)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 125040247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).