[(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

C34H54O6 — CID 162949026

IUPAC[(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(O)[C@@H]5CC(C)(C)CC[C@]5(C)C[C@H](OC(C)=O)[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C34H54O6/c1-20(35)39-26-12-13-31(8)22(29(26,5)6)11-14-32(9)23(31)17-25(37)34(38)24-18-28(3,4)15-16-30(24,7)19-27(33(32,34)10)40-21(2)36/h22-24,26-27,38H,11-19H2,1-10H3/t22-,23+,24+,26-,27-,30+,31-,32+,33-,34+/m0/s1
InChIKeyAOLVYXTXTDRBOS-DHIGIMAASA-N
MW558.80 g/mol
LogP6.66
Rot. Bonds2

About [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

[(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 162949026) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
PubChem CID162949026
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name[(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(O)[C@@H]5CC(C)(C)CC[C@]5(C)C[C@H](OC(C)=O)[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C34H54O6/c1-20(35)39-26-12-13-31(8)22(29(26,5)6)11-14-32(9)23(31)17-25(37)34(38)24-18-28(3,4)15-16-30(24,7)19-27(33(32,34)10)40-21(2)36/h22-24,26-27,38H,11-19H2,1-10H3/t22-,23+,24+,26-,27-,30+,31-,32+,33-,34+/m0/s1
InChIKeyAOLVYXTXTDRBOS-DHIGIMAASA-N
XLogP6.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate 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,4aS,6aS,6aR,8aS,12aS,14aS,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 154827958
[(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
[(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
(4aR,6aS,6aR,6bR,8aS,10S,12aR,14bR)-10-acetyloxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
CID 163058032
methyl (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752
[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 134815278
(8-hydroxy-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 75090580
[(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-13-oxo-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl] acetate
CID 22215285
[(4aS,6aS,6bR,8aR,10S,12aR,14aS,14bR)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-4a-yl]methyl acetate
CID 11944615
[(6aR,6bS,8aR,14R,14bS)-14-hydroxy-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 58503117

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The IUPAC name of [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (CID 162949026) is [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The canonical SMILES for [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(O)[C@@H]5CC(C)(C)CC[C@]5(C)C[C@H](OC(C)=O)[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The InChIKey is AOLVYXTXTDRBOS-DHIGIMAASA-N. The full InChI is InChI=1S/C34H54O6/c1-20(35)39-26-12-13-31(8)22(29(26,5)6)11-14-32(9)23(31)17-25(37)34(38)24-18-28(3,4)15-16-30(24,7)19-27(33(32,34)10)40-21(2)36/h22-24,26-27,38H,11-19H2,1-10H3/t22-,23+,24+,26-,27-,30+,31-,32+,33-,34+/m0/s1.
What are the key properties of [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
[(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 558.80 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 162949026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).