(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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

C41H58O6 — CID 132604018

IUPAC(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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
SMILESCC(=O)Oc1ccccc1C(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C41H58O6/c1-25(27-12-10-11-13-30(27)46-26(2)42)34(43)47-33-17-18-38(7)31(37(33,5)6)16-19-40(9)32(38)15-14-28-29-24-36(3,4)20-22-41(29,35(44)45)23-21-39(28,40)8/h10-14,25,29,31-33H,15-24H2,1-9H3,(H,44,45)/t25?,29-,31-,32+,33-,38-,39+,40+,41-/m0/s1
InChIKeyGGYKYLVORBWWQB-CIUVUVFVSA-N
MW646.91 g/mol
LogP9.51
Rot. Bonds5

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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 (PubChem CID 132604018) has the molecular formula C41H58O6 and a molecular weight of 646.91 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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
PubChem CID132604018
Molecular FormulaC41H58O6
Molecular Weight646.91 g/mol
Exact Mass646.42
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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
SMILESCC(=O)Oc1ccccc1C(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C41H58O6/c1-25(27-12-10-11-13-30(27)46-26(2)42)34(43)47-33-17-18-38(7)31(37(33,5)6)16-19-40(9)32(38)15-14-28-29-24-36(3,4)20-22-41(29,35(44)45)23-21-39(28,40)8/h10-14,25,29,31-33H,15-24H2,1-9H3,(H,44,45)/t25?,29-,31-,32+,33-,38-,39+,40+,41-/m0/s1
InChIKeyGGYKYLVORBWWQB-CIUVUVFVSA-N
XLogP9.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aS,6aS,6aR,6bS,8aR,10R,12aR,14bS)-10-acetyloxy-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 125029149
2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 78188263
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 24813825
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
CID 162922492
[(3S,6aR,6bS,8aS,14aR,14bR)-8a-carbonochloridoyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 163860635
(4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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 71680581
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(4-phenylphenyl)carbamoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 73056167
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(benzenesulfonylcarbamoyloxy)-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 73056460
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 15127236
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-(4-carboxy-3,3-dimethylbutanoyl)oxy-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 10698801

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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 132604018) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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 is CC(=O)Oc1ccccc1C(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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?
The InChIKey is GGYKYLVORBWWQB-CIUVUVFVSA-N. The full InChI is InChI=1S/C41H58O6/c1-25(27-12-10-11-13-30(27)46-26(2)42)34(43)47-33-17-18-38(7)31(37(33,5)6)16-19-40(9)32(38)15-14-28-29-24-36(3,4)20-22-41(29,35(44)45)23-21-39(28,40)8/h10-14,25,29,31-33H,15-24H2,1-9H3,(H,44,45)/t25?,29-,31-,32+,33-,38-,39+,40+,41-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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?
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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 has a molecular weight of 646.91 g/mol, XLogP of 9.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(2-acetyloxyphenyl)propanoyloxy]-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 is sourced from PubChem (CID 132604018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).