(1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid

C30H50O4 — CID 44583857

IUPAC(1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@@]1(C)O
InChIInChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29-,30-/m1/s1
InChIKeyWJCIWKNYROGCFD-XOVAVQBPSA-N
MW474.73 g/mol
LogP6.28
Rot. Bonds1

About (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid

(1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 44583857) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
PubChem CID44583857
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@@]1(C)O
InChIInChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29-,30-/m1/s1
InChIKeyWJCIWKNYROGCFD-XOVAVQBPSA-N
XLogP6.28
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid?
The IUPAC name of (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid (CID 44583857) is (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid?
The canonical SMILES for (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid is C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@@]1(C)O.
What is the InChIKey of (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid?
The InChIKey is WJCIWKNYROGCFD-XOVAVQBPSA-N. The full InChI is InChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29-,30-/m1/s1.
What are the key properties of (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid?
(1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 474.73 g/mol, XLogP of 6.28, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 44583857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).