(2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C30H48O6 — CID 163067218

IUPAC(2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]5[C@H](O)C[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O6/c1-25(2)9-11-30(16-31)12-10-27(4)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)29(6,24(35)36)22(26)19(32)15-28(21,27)5/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20-,21-,22-,23-,26+,27+,28+,29+,30+/m0/s1
InChIKeyDTJWEWGLYCONQX-DZZVRFPHSA-N
MW504.71 g/mol
LogP4.15
Rot. Bonds2

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

(2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 163067218) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is (2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID163067218
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name(2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]5[C@H](O)C[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H48O6/c1-25(2)9-11-30(16-31)12-10-27(4)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)29(6,24(35)36)22(26)19(32)15-28(21,27)5/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20-,21-,22-,23-,26+,27+,28+,29+,30+/m0/s1
InChIKeyDTJWEWGLYCONQX-DZZVRFPHSA-N
XLogP4.15
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(4aS,6aS,6bR,8R,9R,10R,11R,12aR)-8,10,11-trihydroxy-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 12073159
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-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-ol
CID 126683483
(3S,6aR,8aS,14bR)-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-ol
CID 5317209
(6aR,6bS,8aS,14bR)-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-ol
CID 146159149
[(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate
CID 69188265
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 10456880
(4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bR)-8,10-dihydroxy-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 51892376
(1R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 56776210
[(4aS,6aR,6bR,10S,12aS,14bS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methanol
CID 158465853
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bR)-8,10,11-trihydroxy-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-carboxylate
CID 162987991
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-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 162956511
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-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 162956510

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The IUPAC name of (2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 163067218) is (2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The canonical SMILES for (2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]5[C@H](O)C[C@]43C)[C@@H]2C1.
What is the InChIKey of (2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The InChIKey is DTJWEWGLYCONQX-DZZVRFPHSA-N. The full InChI is InChI=1S/C30H48O6/c1-25(2)9-11-30(16-31)12-10-27(4)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)29(6,24(35)36)22(26)19(32)15-28(21,27)5/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20-,21-,22-,23-,26+,27+,28+,29+,30+/m0/s1.
What are the key properties of (2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
(2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 504.71 g/mol, XLogP of 4.15, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 163067218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).