(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

C32H48O5 — CID 124526929

IUPAC(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C(=O)O
InChIInChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23+,24-,25-,26-,28-,29+,30-,31-,32-/m1/s1
InChIKeyHMMGKOVEOFBCAU-YVMCSXQFSA-N
MW512.73 g/mol
LogP6.84
Rot. Bonds2

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

(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 124526929) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID124526929
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C(=O)O
InChIInChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23+,24-,25-,26-,28-,29+,30-,31-,32-/m1/s1
InChIKeyHMMGKOVEOFBCAU-YVMCSXQFSA-N
XLogP6.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-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

Related Compounds

(3R,4R,4aR,6aR,6bS,8aR,11S,12R,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 171748718
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 11168203
[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-carbamoyl-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 118728747
[(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 66725486
(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 123908524
[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 11548757
(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11856650
(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 91349776
(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetamido-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 118728753
(3S,4S,4aR,6aS,6bS,8aS,11S,12R,12aR,14aS,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 97046627
(3R,4R,4aS,6aR,6bS,8aR,11R,12R,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 124859337
[(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 90206275

Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid?
The IUPAC name of (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid (CID 124526929) is (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid.
What is the SMILES notation for (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid?
The canonical SMILES for (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid is CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C(=O)O.
What is the InChIKey of (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid?
The InChIKey is HMMGKOVEOFBCAU-YVMCSXQFSA-N. The full InChI is InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23+,24-,25-,26-,28-,29+,30-,31-,32-/m1/s1.
What are the key properties of (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid?
(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 512.73 g/mol, XLogP of 6.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 124526929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).