[(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

C32H52O2 — CID 163016957

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CCC2=C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3/t20-,21+,24-,25+,26+,29-,30+,31-,32-/m1/s1
InChIKeyIKRLOJLDFINHCU-GSIDKJMKSA-N
MW468.77 g/mol
LogP8.74
Rot. Bonds1

About [(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

[(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 (PubChem CID 163016957) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163016957
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CCC2=C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3/t20-,21+,24-,25+,26+,29-,30+,31-,32-/m1/s1
InChIKeyIKRLOJLDFINHCU-GSIDKJMKSA-N
XLogP8.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(4,4-difluoropiperidine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123628936
[(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123746089
[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123646270
[(4aR,6aR,6bS,8aR,12aR,14aR,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 154790355
[(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
[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate
CID 10724071
(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
[(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123467332
tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 123840078
[(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162953233
[(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162931017

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CCC2=C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is IKRLOJLDFINHCU-GSIDKJMKSA-N. The full InChI is InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3/t20-,21+,24-,25+,26+,29-,30+,31-,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 468.77 g/mol, XLogP of 8.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163016957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).