methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate

C32H48O4 — CID 123345208

IUPACmethyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C(C)(CCC4(C)C(C)(C)C(=O)CCC34C)C1(C)CC2
InChIInChI=1S/C32H48O4/c1-26(2)12-16-32(25(35)36-9)17-14-30(7)24(20(32)19-26)21(33)18-22-28(30,5)13-15-31(8)27(3,4)23(34)10-11-29(22,31)6/h18,20,24H,10-17,19H2,1-9H3
InChIKeyJNNNPDBFHDPICP-UHFFFAOYSA-N
MW496.73 g/mol
LogP7.10
Rot. Bonds1

About methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate

methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 123345208) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate
PubChem CID123345208
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Namemethyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C(C)(CCC4(C)C(C)(C)C(=O)CCC34C)C1(C)CC2
InChIInChI=1S/C32H48O4/c1-26(2)12-16-32(25(35)36-9)17-14-30(7)24(20(32)19-26)21(33)18-22-28(30,5)13-15-31(8)27(3,4)23(34)10-11-29(22,31)6/h18,20,24H,10-17,19H2,1-9H3
InChIKeyJNNNPDBFHDPICP-UHFFFAOYSA-N
XLogP7.10
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 ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate with MolForge

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

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Related Compounds

methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
[(4R,6aR,6aS,6bR,8aS,12aS,14bS)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicen-4-yl]methyl-methoxyazanide
CID 163978114
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450
4a-O-benzyl 8a-O-methyl (4S,6aS,6bR,8aS,12aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-1,2,4,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-4a,8a-dicarboxylate
CID 138568154
methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
CID 66546001
methyl (4aS,6aR,6bS,8aS,12aR,14aR)-11-cyano-8a-iodo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
CID 176693297
methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129460552
methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812
methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 171835060
methyl (4aS,6aR,6bS,12aR,14aR,14bS)-11-fluoro-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 59203404
methyl (4aS,6aR,6bS,11Z,12aS,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 163594809
dimethyl (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-2,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydro-1H-picene-2,8a-dicarboxylate
CID 70808184

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate (CID 123345208) is methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate is COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C(C)(CCC4(C)C(C)(C)C(=O)CCC34C)C1(C)CC2.
What is the InChIKey of methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate?
The InChIKey is JNNNPDBFHDPICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-26(2)12-16-32(25(35)36-9)17-14-30(7)24(20(32)19-26)21(33)18-22-28(30,5)13-15-31(8)27(3,4)23(34)10-11-29(22,31)6/h18,20,24H,10-17,19H2,1-9H3.
What are the key properties of methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate?
methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 496.73 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 123345208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).