(2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate

C28H42O8 — CID 4138497

IUPAC(2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
SMILESCC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C13CCC(C)(CCC21)C3OC(C)=O
InChIInChI=1S/C28H42O8/c1-16(29)33-15-27(7)21-14-23(35-18(3)31)28-13-12-25(5,24(28)36-19(4)32)10-8-20(28)26(21,6)11-9-22(27)34-17(2)30/h20-24H,8-15H2,1-7H3
InChIKeyRUGDLCGDAHEZNT-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.37
Rot. Bonds5

About (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate

(2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate (PubChem CID 4138497) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate.

Molecular Properties

Compound Name(2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
PubChem CID4138497
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name(2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
SMILESCC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C13CCC(C)(CCC21)C3OC(C)=O
InChIInChI=1S/C28H42O8/c1-16(29)33-15-27(7)21-14-23(35-18(3)31)28-13-12-25(5,24(28)36-19(4)32)10-8-20(28)26(21,6)11-9-22(27)34-17(2)30/h20-24H,8-15H2,1-7H3
InChIKeyRUGDLCGDAHEZNT-UHFFFAOYSA-N
XLogP4.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 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

(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate
CID 5216820
[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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-8-yl]methyl acetate
CID 25116991
[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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-8-yl]methyl acetate
CID 118066236
10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 85400193
[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
CID 44584558
propan-2-yl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 53304218
(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
[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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-8-yl]methyl acetate
CID 56651248
[(1S,3aR,5aS,5bS,7aR,9S,11aS,11bS,13aS,13bR)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 99565747
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 163040584
[(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate
CID 142079576
[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579

Frequently Asked Questions

What is the IUPAC name of (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate?
The IUPAC name of (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate (CID 4138497) is (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate.
What is the SMILES notation for (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate?
The canonical SMILES for (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate is CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C13CCC(C)(CCC21)C3OC(C)=O.
What is the InChIKey of (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate?
The InChIKey is RUGDLCGDAHEZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-16(29)33-15-27(7)21-14-23(35-18(3)31)28-13-12-25(5,24(28)36-19(4)32)10-8-20(28)26(21,6)11-9-22(27)34-17(2)30/h20-24H,8-15H2,1-7H3.
What are the key properties of (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate?
(2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate has a molecular weight of 506.64 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate is sourced from PubChem (CID 4138497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).