(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate

C32H54O2 — CID 600831

IUPAC(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate
SMILESCC(=O)OC1CC2(C)C(C)CCCC2C2(C)CCC3(C)C4CC(C)(C)CCC4(C)CCC3(C)C12
InChIInChI=1S/C32H54O2/c1-21-11-10-12-24-29(6)16-18-31(8)25-20-27(3,4)13-14-28(25,5)15-17-32(31,9)26(29)23(34-22(2)33)19-30(21,24)7/h21,23-26H,10-20H2,1-9H3
InChIKeyDADJAYAIBQWYII-UHFFFAOYSA-N
MW470.78 g/mol
LogP8.82
Rot. Bonds1

About (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate

(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate (PubChem CID 600831) has the molecular formula C32H54O2 and a molecular weight of 470.78 g/mol. Its IUPAC name is (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate.

Molecular Properties

Compound Name(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate
PubChem CID600831
Molecular FormulaC32H54O2
Molecular Weight470.78 g/mol
Exact Mass470.41
IUPAC Name(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate
SMILESCC(=O)OC1CC2(C)C(C)CCCC2C2(C)CCC3(C)C4CC(C)(C)CCC4(C)CCC3(C)C12
InChIInChI=1S/C32H54O2/c1-21-11-10-12-24-29(6)16-18-31(8)25-20-27(3,4)13-14-28(25,5)15-17-32(31,9)26(29)23(34-22(2)33)19-30(21,24)7/h21,23-26H,10-20H2,1-9H3
InChIKeyDADJAYAIBQWYII-UHFFFAOYSA-N
XLogP8.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate with MolForge

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Related Compounds

[(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-6-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
CID 101278594
[(3R,4R,4aS,6aS,6aS,6bR,8aR,12aS,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
CID 162874109
[(3S,4R,4aR,6aR,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6a,6b,8a,11,11,14b-nonamethyl-2,3,4,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 163066432
[(3R,6aR,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-yl] acetate
CID 163055510
bis((4R,4aS,6aS,6aS,6bS,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one);methane;methyl (4aS,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 157285340
(3S,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162967135
(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
[(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate
CID 71714261
(4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one
CID 162890376
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl)methanol
CID 163025213
(3R,4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-2,3-diol
CID 5320364
(1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane
CID 101286920

Frequently Asked Questions

What is the IUPAC name of (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate?
The IUPAC name of (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate (CID 600831) is (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate.
What is the SMILES notation for (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate?
The canonical SMILES for (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate is CC(=O)OC1CC2(C)C(C)CCCC2C2(C)CCC3(C)C4CC(C)(C)CCC4(C)CCC3(C)C12.
What is the InChIKey of (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate?
The InChIKey is DADJAYAIBQWYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O2/c1-21-11-10-12-24-29(6)16-18-31(8)25-20-27(3,4)13-14-28(25,5)15-17-32(31,9)26(29)23(34-22(2)33)19-30(21,24)7/h21,23-26H,10-20H2,1-9H3.
What are the key properties of (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate?
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate has a molecular weight of 470.78 g/mol, XLogP of 8.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate is sourced from PubChem (CID 600831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).