[(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate

C32H52O3 — CID 162977990

IUPAC[(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C4=CC[C@@]5(C)CC[C@](C)(CO)C[C@H]5[C@]4(C)CC[C@H]23)C1(C)C
InChIInChI=1S/C32H52O3/c1-21(34)35-26-12-16-30(6)22(27(26,2)3)10-14-31(7)23-9-13-29(5)18-17-28(4,20-33)19-25(29)32(23,8)15-11-24(30)31/h9,22,24-26,33H,10-20H2,1-8H3/t22-,24-,25-,26-,28+,29+,30+,31+,32-/m1/s1
InChIKeyLGQFGPFPSNYSDG-IUPBPAFFSA-N
MW484.77 g/mol
LogP7.71
Rot. Bonds2

About [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate

[(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 162977990) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
PubChem CID162977990
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name[(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C4=CC[C@@]5(C)CC[C@](C)(CO)C[C@H]5[C@]4(C)CC[C@H]23)C1(C)C
InChIInChI=1S/C32H52O3/c1-21(34)35-26-12-16-30(6)22(27(26,2)3)10-14-31(7)23-9-13-29(5)18-17-28(4,20-33)19-25(29)32(23,8)15-11-24(30)31/h9,22,24-26,33H,10-20H2,1-8H3/t22-,24-,25-,26-,28+,29+,30+,31+,32-/m1/s1
InChIKeyLGQFGPFPSNYSDG-IUPBPAFFSA-N
XLogP7.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate with MolForge

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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,4aR,6aR,6aS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 162945376
(4,4,6a,6a,8a,11,12,14b-octamethyl-2,3,4a,5,6,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate
CID 162853291
[(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
(3S,4aR,6aR,6aS,8aR,12aR,14aS,14bR)-3-methoxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 162869753
[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11284754
[(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11192718
[(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
(3R,4aS,6aR,6aS,8aR,12aR,14aR,14bR)-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-ol
CID 162931942
(4aS,6aR,6bR,8aR,10R,12aR,14aS,14bS)-10-benzoyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
CID 73334637
[(4aR,6aR,6bR,8aS,10S,12aS,14aS,14bR)-10-acetyloxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]methyl acetate
CID 163079198
(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate?
The IUPAC name of [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate (CID 162977990) is [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate.
What is the SMILES notation for [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate?
The canonical SMILES for [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C4=CC[C@@]5(C)CC[C@](C)(CO)C[C@H]5[C@]4(C)CC[C@H]23)C1(C)C.
What is the InChIKey of [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate?
The InChIKey is LGQFGPFPSNYSDG-IUPBPAFFSA-N. The full InChI is InChI=1S/C32H52O3/c1-21(34)35-26-12-16-30(6)22(27(26,2)3)10-14-31(7)23-9-13-29(5)18-17-28(4,20-33)19-25(29)32(23,8)15-11-24(30)31/h9,22,24-26,33H,10-20H2,1-8H3/t22-,24-,25-,26-,28+,29+,30+,31+,32-/m1/s1.
What are the key properties of [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate?
[(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 484.77 g/mol, XLogP of 7.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 162977990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).