(2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid

C31H50O7S — CID 88593562

IUPAC(2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](C(=O)O)C(O)C(C)(COS(=O)(=O)O)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C31H50O7S/c1-26(2)12-13-27(3)14-15-30(6)20(21(27)17-26)8-9-23-28(4)16-19(25(33)34)24(32)29(5,18-38-39(35,36)37)22(28)10-11-31(23,30)7/h8,19,21-24,32H,9-18H2,1-7H3,(H,33,34)(H,35,36,37)/t19-,21+,22?,23+,24?,27+,28-,29?,30+,31+/m0/s1
InChIKeyVSYXBQOAAKAARU-OZJZIQTDSA-N
MW566.80 g/mol
LogP6.28
Rot. Bonds4

About (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid

(2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid (PubChem CID 88593562) has the molecular formula C31H50O7S and a molecular weight of 566.80 g/mol. Its IUPAC name is (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid
PubChem CID88593562
Molecular FormulaC31H50O7S
Molecular Weight566.80 g/mol
Exact Mass566.33
IUPAC Name(2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](C(=O)O)C(O)C(C)(COS(=O)(=O)O)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C31H50O7S/c1-26(2)12-13-27(3)14-15-30(6)20(21(27)17-26)8-9-23-28(4)16-19(25(33)34)24(32)29(5,18-38-39(35,36)37)22(28)10-11-31(23,30)7/h8,19,21-24,32H,9-18H2,1-7H3,(H,33,34)(H,35,36,37)/t19-,21+,22?,23+,24?,27+,28-,29?,30+,31+/m0/s1
InChIKeyVSYXBQOAAKAARU-OZJZIQTDSA-N
XLogP6.28
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid with MolForge

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Related Compounds

10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 14240904
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 102484852
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-(acetyloxymethyl)-10,11-dihydroxy-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 122401667
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
(1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol
CID 102239528
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162947923
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-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-carboxamide
CID 171357009
(2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 21123690
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302

Frequently Asked Questions

What is the IUPAC name of (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid?
The IUPAC name of (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid (CID 88593562) is (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid.
What is the SMILES notation for (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid?
The canonical SMILES for (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid is CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](C(=O)O)C(O)C(C)(COS(=O)(=O)O)C5CC[C@]43C)[C@H]2C1.
What is the InChIKey of (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid?
The InChIKey is VSYXBQOAAKAARU-OZJZIQTDSA-N. The full InChI is InChI=1S/C31H50O7S/c1-26(2)12-13-27(3)14-15-30(6)20(21(27)17-26)8-9-23-28(4)16-19(25(33)34)24(32)29(5,18-38-39(35,36)37)22(28)10-11-31(23,30)7/h8,19,21-24,32H,9-18H2,1-7H3,(H,33,34)(H,35,36,37)/t19-,21+,22?,23+,24?,27+,28-,29?,30+,31+/m0/s1.
What are the key properties of (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid?
(2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid has a molecular weight of 566.80 g/mol, XLogP of 6.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6aR,6bS,8aR,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-(sulfooxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 88593562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).