(1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate

C34H54O4 — CID 162852928

IUPAC(1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate
SMILESCC(=O)OC1CC(OC(C)=O)C2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC23C)C1(C)C
InChIInChI=1S/C34H54O4/c1-21(35)37-27-19-28(38-22(2)36)34(10)25(30(27,5)6)13-14-33(9)26(34)12-11-23-24-20-29(3,4)15-16-31(24,7)17-18-32(23,33)8/h20,23,25-28H,11-19H2,1-10H3
InChIKeyPPPBQZVNHDQKLA-UHFFFAOYSA-N
MW526.80 g/mol
LogP8.28
Rot. Bonds2

About (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate

(1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate (PubChem CID 162852928) has the molecular formula C34H54O4 and a molecular weight of 526.80 g/mol. Its IUPAC name is (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate
PubChem CID162852928
Molecular FormulaC34H54O4
Molecular Weight526.80 g/mol
Exact Mass526.40
IUPAC Name(1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate
SMILESCC(=O)OC1CC(OC(C)=O)C2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC23C)C1(C)C
InChIInChI=1S/C34H54O4/c1-21(35)37-27-19-28(38-22(2)36)34(10)25(30(27,5)6)13-14-33(9)26(34)12-11-23-24-20-29(3,4)15-16-31(24,7)17-18-32(23,33)8/h20,23,25-28H,11-19H2,1-10H3
InChIKeyPPPBQZVNHDQKLA-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-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

(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate
CID 163128786
[(3aR,5aR,5bR,7aS,11aR,11bS,13aR,13bR)-11-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 154790497
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate
CID 162865983
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene-2,3-diol
CID 23132192
[(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 53248580
(3R,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
CID 162905400
3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one
CID 75971373
3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
CID 162905399
(1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid
CID 98042582
[(1R,3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-1,14-dihydroxy-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 162989001
[(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 10767724
[(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1,3-diacetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 11399366

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate?
The IUPAC name of (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate (CID 162852928) is (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate.
What is the SMILES notation for (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate?
The canonical SMILES for (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate is CC(=O)OC1CC(OC(C)=O)C2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC23C)C1(C)C.
What is the InChIKey of (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate?
The InChIKey is PPPBQZVNHDQKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O4/c1-21(35)37-27-19-28(38-22(2)36)34(10)25(30(27,5)6)13-14-33(9)26(34)12-11-23-24-20-29(3,4)15-16-31(24,7)17-18-32(23,33)8/h20,23,25-28H,11-19H2,1-10H3.
What are the key properties of (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate?
(1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate has a molecular weight of 526.80 g/mol, XLogP of 8.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate is sourced from PubChem (CID 162852928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).