[(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate

C33H46O4 — CID 129067594

IUPAC[(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H46O4/c1-20-23-10-11-26-31(7,24(23)18-25(36-21(2)34)28(20)37-22(3)35)15-17-33(9)27-19-29(4,5)12-13-30(27,6)14-16-32(26,33)8/h11,18,27H,10,12-17,19H2,1-9H3/t27-,30-,31+,32-,33+/m1/s1
InChIKeyLKENRHNVMBMNSN-XITZMZQWSA-N
MW506.73 g/mol
LogP8.02
Rot. Bonds2

About [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate

[(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate (PubChem CID 129067594) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate.

Molecular Properties

Compound Name[(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
PubChem CID129067594
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Name[(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H46O4/c1-20-23-10-11-26-31(7,24(23)18-25(36-21(2)34)28(20)37-22(3)35)15-17-33(9)27-19-29(4,5)12-13-30(27,6)14-16-32(26,33)8/h11,18,27H,10,12-17,19H2,1-9H3/t27-,30-,31+,32-,33+/m1/s1
InChIKeyLKENRHNVMBMNSN-XITZMZQWSA-N
XLogP8.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dimethoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 155561647
methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 163966703
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 10411574
[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-5-(2-methylpropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067379
[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-[(dimethylamino)methyl]-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067339
[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067433
[(6aS,6bS,8aS,11R,12aR,14aR)-5-acetylsulfanyl-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-prop-1-en-2-yloxy-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] acetate
CID 146609914
methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 146223432
[(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate
CID 145301036
prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 162644284
(2R,4aS,6aR,6aS,14aS,14bR)-8-acetylsulfanyl-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 145301075
methyl (2S,4aS,6aS,6aR,14aS,14bS)-11-[[(4S,6aR,6bS,8aR,11S,12aS,14aR)-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-2,3-dioxo-7,8,9,10,12,12a,13,14-octahydropicen-4-yl]oxy]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162979215

Frequently Asked Questions

What is the IUPAC name of [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate?
The IUPAC name of [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate (CID 129067594) is [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate.
What is the SMILES notation for [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate?
The canonical SMILES for [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate is CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate?
The InChIKey is LKENRHNVMBMNSN-XITZMZQWSA-N. The full InChI is InChI=1S/C33H46O4/c1-20-23-10-11-26-31(7,24(23)18-25(36-21(2)34)28(20)37-22(3)35)15-17-33(9)27-19-29(4,5)12-13-30(27,6)14-16-32(26,33)8/h11,18,27H,10,12-17,19H2,1-9H3/t27-,30-,31+,32-,33+/m1/s1.
What are the key properties of [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate?
[(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate has a molecular weight of 506.73 g/mol, XLogP of 8.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate is sourced from PubChem (CID 129067594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).