(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

C32H48O6 — CID 162922492

IUPAC(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H48O6/c1-19(33)38-24-11-12-29(5)22(27(24,2)3)10-13-31(7)23(29)9-8-20-21-18-28(4,25(34)35)14-16-32(21,26(36)37)17-15-30(20,31)6/h8,21-24H,9-18H2,1-7H3,(H,34,35)(H,36,37)/t21-,22-,23+,24-,28+,29-,30+,31+,32-/m0/s1
InChIKeyBRFZUTWWHNMEOU-KZHJHBDVSA-N
MW528.73 g/mol
LogP6.87
Rot. Bonds3

About (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

(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 (PubChem CID 162922492) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162922492
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H48O6/c1-19(33)38-24-11-12-29(5)22(27(24,2)3)10-13-31(7)23(29)9-8-20-21-18-28(4,25(34)35)14-16-32(21,26(36)37)17-15-30(20,31)6/h8,21-24H,9-18H2,1-7H3,(H,34,35)(H,36,37)/t21-,22-,23+,24-,28+,29-,30+,31+,32-/m0/s1
InChIKeyBRFZUTWWHNMEOU-KZHJHBDVSA-N
XLogP6.87
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
[(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
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
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
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
(2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 102146742
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70603389
(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 15917992
(1S,2S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162889343
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 13019941
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of (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?
The InChIKey is BRFZUTWWHNMEOU-KZHJHBDVSA-N. The full InChI is InChI=1S/C32H48O6/c1-19(33)38-24-11-12-29(5)22(27(24,2)3)10-13-31(7)23(29)9-8-20-21-18-28(4,25(34)35)14-16-32(21,26(36)37)17-15-30(20,31)6/h8,21-24H,9-18H2,1-7H3,(H,34,35)(H,36,37)/t21-,22-,23+,24-,28+,29-,30+,31+,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 528.73 g/mol, XLogP of 6.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162922492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).