[(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

C33H56O2 — CID 163066432

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@]2(C)[C@H]1C
InChIInChI=1S/C33H56O2/c1-22-24(35-23(2)34)11-13-30(7)25-12-14-31(8)26-21-27(3,4)15-16-28(26,5)17-20-33(31,10)32(25,9)19-18-29(22,30)6/h22,24-26H,11-21H2,1-10H3/t22-,24-,25-,26+,28+,29+,30+,31-,32+,33+/m0/s1
InChIKeyZLKUJGXVWRZDDZ-KALQKBCYSA-N
MW484.81 g/mol
LogP9.21
Rot. Bonds1

About [(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

[(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 (PubChem CID 163066432) has the molecular formula C33H56O2 and a molecular weight of 484.81 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163066432
Molecular FormulaC33H56O2
Molecular Weight484.81 g/mol
Exact Mass484.43
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@]2(C)[C@H]1C
InChIInChI=1S/C33H56O2/c1-22-24(35-23(2)34)11-13-30(7)25-12-14-31(8)26-21-27(3,4)15-16-28(26,5)17-20-33(31,10)32(25,9)19-18-29(22,30)6/h22,24-26H,11-21H2,1-10H3/t22-,24-,25-,26+,28+,29+,30+,31-,32+,33+/m0/s1
InChIKeyZLKUJGXVWRZDDZ-KALQKBCYSA-N
XLogP9.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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
[(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
methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate
CID 565450
13b-hydroxy-3,3a,5b,7a,10,10,11b,13a-octamethyl-3,4,5,5a,6,7,8,9,11,11a,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-2-one
CID 78144390
(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
(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
(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
4,4a,6a,6b,8a,11,11,14b-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
CID 162844474
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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@]2(C)[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is ZLKUJGXVWRZDDZ-KALQKBCYSA-N. The full InChI is InChI=1S/C33H56O2/c1-22-24(35-23(2)34)11-13-30(7)25-12-14-31(8)26-21-27(3,4)15-16-28(26,5)17-20-33(31,10)32(25,9)19-18-29(22,30)6/h22,24-26H,11-21H2,1-10H3/t22-,24-,25-,26+,28+,29+,30+,31-,32+,33+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 484.81 g/mol, XLogP of 9.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163066432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).