(1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C32H47F3O5 — CID 155927728

IUPAC(1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C32H47F3O5/c1-26(2)14-16-31(24(37)38)17-15-29(6)18(22(31)23(26)40-25(39)32(33,34)35)8-9-20-28(5)12-11-21(36)27(3,4)19(28)10-13-30(20,29)7/h18-20,22-23H,8-17H2,1-7H3,(H,37,38)/t18-,19+,20-,22+,23-,28+,29-,30-,31+/m1/s1
InChIKeyHKMFRRVOBMXEIT-VJAPYXAYSA-N
MW568.72 g/mol
LogP7.61
Rot. Bonds2

About (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid

(1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 155927728) has the molecular formula C32H47F3O5 and a molecular weight of 568.72 g/mol. Its IUPAC name is (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID155927728
Molecular FormulaC32H47F3O5
Molecular Weight568.72 g/mol
Exact Mass568.34
IUPAC Name(1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C32H47F3O5/c1-26(2)14-16-31(24(37)38)17-15-29(6)18(22(31)23(26)40-25(39)32(33,34)35)8-9-20-28(5)12-11-21(36)27(3,4)19(28)10-13-30(20,29)7/h18-20,22-23H,8-17H2,1-7H3,(H,37,38)/t18-,19+,20-,22+,23-,28+,29-,30-,31+/m1/s1
InChIKeyHKMFRRVOBMXEIT-VJAPYXAYSA-N
XLogP7.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 155927728) is (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1OC(=O)C(F)(F)F.
What is the InChIKey of (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is HKMFRRVOBMXEIT-VJAPYXAYSA-N. The full InChI is InChI=1S/C32H47F3O5/c1-26(2)14-16-31(24(37)38)17-15-29(6)18(22(31)23(26)40-25(39)32(33,34)35)8-9-20-28(5)12-11-21(36)27(3,4)19(28)10-13-30(20,29)7/h18-20,22-23H,8-17H2,1-7H3,(H,37,38)/t18-,19+,20-,22+,23-,28+,29-,30-,31+/m1/s1.
What are the key properties of (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
(1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 568.72 g/mol, XLogP of 7.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 155927728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).