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

C32H48O4 — CID 72794172

IUPAC(4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CC(=O)C2=C4C(=O)C(C)(C)CCC4(C)CCC23C)C1(C)C
InChIInChI=1S/C32H48O4/c1-19(33)36-23-11-12-30(7)21(28(23,4)5)10-13-31(8)22(30)18-20(34)24-25-26(35)27(2,3)14-15-29(25,6)16-17-32(24,31)9/h21-23H,10-18H2,1-9H3
InChIKeyUBRSSGIFIWILOJ-UHFFFAOYSA-N
MW496.73 g/mol
LogP7.24
Rot. Bonds1

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

(4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate (PubChem CID 72794172) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is (4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate.

Molecular Properties

Compound Name(4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate
PubChem CID72794172
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name(4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CC(=O)C2=C4C(=O)C(C)(C)CCC4(C)CCC23C)C1(C)C
InChIInChI=1S/C32H48O4/c1-19(33)36-23-11-12-30(7)21(28(23,4)5)10-13-31(8)22(30)18-20(34)24-25-26(35)27(2,3)14-15-29(25,6)16-17-32(24,31)9/h21-23H,10-18H2,1-9H3
InChIKeyUBRSSGIFIWILOJ-UHFFFAOYSA-N
XLogP7.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3S,4aS,6aR,6bS,8aR,11R,12S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 163016957
[(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] acetate
CID 10005489
[(2S,4aR,4bR,10aS,10bR,12aR)-7-[[(4aS,4bR,6aR,8S,10aR,10bR)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-2,3,4,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-1-yl]sulfanyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,8,9,10,11,12,12a-dodecahydrochrysen-2-yl] acetate
CID 24859927
[(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
[(3S,4aR,6aS,6aR,6bR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 163033864
[(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
[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate
CID 71677495
[(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl] acetate
CID 14137653
[(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
[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-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 162999315

Frequently Asked Questions

What is the IUPAC name of (4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate?
The IUPAC name of (4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate (CID 72794172) is (4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate.
What is the SMILES notation for (4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate?
The canonical SMILES for (4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(=O)C2=C4C(=O)C(C)(C)CCC4(C)CCC23C)C1(C)C.
What is the InChIKey of (4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate?
The InChIKey is UBRSSGIFIWILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-19(33)36-23-11-12-30(7)21(28(23,4)5)10-13-31(8)22(30)18-20(34)24-25-26(35)27(2,3)14-15-29(25,6)16-17-32(24,31)9/h21-23H,10-18H2,1-9H3.
What are the key properties of (4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate?
(4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate has a molecular weight of 496.73 g/mol, XLogP of 7.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl) acetate is sourced from PubChem (CID 72794172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).