(4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid

C30H46O5 — CID 86574983

IUPAC(4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@@]2(C(=O)O)C(=C3C=CC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C[C@H](O)[C@@]4(C)[C@]3(C)C[C@H]2O)C1
InChIInChI=1S/C30H46O5/c1-25(2)12-13-30(24(34)35)18(15-25)17-8-9-19-27(5)11-10-21(31)26(3,4)20(27)14-22(32)29(19,7)28(17,6)16-23(30)33/h8-9,19-23,31-33H,10-16H2,1-7H3,(H,34,35)/t19?,20?,21-,22-,23+,27+,28+,29-,30+/m0/s1
InChIKeyFSQOZKKQQFCBJB-LEDCUJGISA-N
MW486.69 g/mol
LogP5.10
Rot. Bonds1

About (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid

(4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid (PubChem CID 86574983) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
PubChem CID86574983
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@@]2(C(=O)O)C(=C3C=CC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C[C@H](O)[C@@]4(C)[C@]3(C)C[C@H]2O)C1
InChIInChI=1S/C30H46O5/c1-25(2)12-13-30(24(34)35)18(15-25)17-8-9-19-27(5)11-10-21(31)26(3,4)20(27)14-22(32)29(19,7)28(17,6)16-23(30)33/h8-9,19-23,31-33H,10-16H2,1-7H3,(H,34,35)/t19?,20?,21-,22-,23+,27+,28+,29-,30+/m0/s1
InChIKeyFSQOZKKQQFCBJB-LEDCUJGISA-N
XLogP5.10
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S,4aR,6aR,6aS,6bR,8aR,10R,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902901
(3R,4aR,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902903
(4aS,6aR,6aS,6bR,8aR,9S,10R,12aS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 53493448
(3R,4S,4aS,6aS,6bR,8R,8aR,14aS,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol
CID 154831756
(4aR,6aR,6aS,6bR,8aR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid
CID 3081568
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-3,5,10-triol
CID 162923441
(4aR,6aS,6aR,6bR,7R,8aS,10R,12aR,14bR)-7,10-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 162876478
(4aS,6aR,6aR,6bR,7S,8aR,10S,12aS,14bS)-7,10-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 162876479
(4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,4a,5,6,7,8,9,10,12,14a-decahydro-1H-picen-3-one
CID 127029459
[(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl] acetate
CID 14137653
(4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162908667
3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 163053219

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?
The IUPAC name of (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid (CID 86574983) is (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?
The canonical SMILES for (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid is CC1(C)CC[C@@]2(C(=O)O)C(=C3C=CC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C[C@H](O)[C@@]4(C)[C@]3(C)C[C@H]2O)C1.
What is the InChIKey of (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?
The InChIKey is FSQOZKKQQFCBJB-LEDCUJGISA-N. The full InChI is InChI=1S/C30H46O5/c1-25(2)12-13-30(24(34)35)18(15-25)17-8-9-19-27(5)11-10-21(31)26(3,4)20(27)14-22(32)29(19,7)28(17,6)16-23(30)33/h8-9,19-23,31-33H,10-16H2,1-7H3,(H,34,35)/t19?,20?,21-,22-,23+,27+,28+,29-,30+/m0/s1.
What are the key properties of (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?
(4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid has a molecular weight of 486.69 g/mol, XLogP of 5.10, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6aR,6bR,7S,10S,12aS)-5,7,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 86574983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).