(1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid

C30H46O5 — CID 26250642

IUPAC(1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
SMILESC[C@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O
InChIInChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20-,21+,22+,23+,26-,27-,28-,29-,30-/m0/s1
InChIKeyHQZKQSIAHGHXDL-CNXBOOEGSA-N
MW486.69 g/mol
LogP5.38
Rot. Bonds1

About (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid

(1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid (PubChem CID 26250642) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
PubChem CID26250642
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
SMILESC[C@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O
InChIInChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20-,21+,22+,23+,26-,27-,28-,29-,30-/m0/s1
InChIKeyHQZKQSIAHGHXDL-CNXBOOEGSA-N
XLogP5.38
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid with MolForge

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Related Compounds

(1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 158269350
(1R,2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 93326870
(1R,2S,4aS,6aR,6aS,6bS,8aS,10S,12aS,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162954304
(1R,4aS,6aS,6bR,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 146156621
(1R,2R,4aS,6aR,6aS,6bS,8aR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
CID 125039120
(1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
CID 3002170
(3R,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 91145344
(2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 172883519
(1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 70918316
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162959313
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 14055737
(1R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 138113891

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid?
The IUPAC name of (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid (CID 26250642) is (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid.
What is the SMILES notation for (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid?
The canonical SMILES for (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid is C[C@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O.
What is the InChIKey of (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid?
The InChIKey is HQZKQSIAHGHXDL-CNXBOOEGSA-N. The full InChI is InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20-,21+,22+,23+,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid?
(1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid has a molecular weight of 486.69 g/mol, XLogP of 5.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid is sourced from PubChem (CID 26250642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).