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

C38H50O6 — CID 138568154

IUPAC4a-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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@@H]1C1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@H](C)C4(C(=O)OCc4ccccc4)CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C38H50O6/c1-24-27(39)13-14-35(5)29-21-28(40)30-26-22-33(2,3)15-18-37(26,31(41)43-7)19-16-36(30,6)34(29,4)17-20-38(24,35)32(42)44-23-25-11-9-8-10-12-25/h8-12,21,24,26,30H,13-20,22-23H2,1-7H3/t24-,26-,30?,34-,35-,36-,37+,38?/m1/s1
InChIKeyAIUBTKAWWAZDQB-IIKGMSQMSA-N
MW602.81 g/mol
LogP7.43
Rot. Bonds4

About 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

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 (PubChem CID 138568154) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4a-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
PubChem CID138568154
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name4a-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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@@H]1C1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@H](C)C4(C(=O)OCc4ccccc4)CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C38H50O6/c1-24-27(39)13-14-35(5)29-21-28(40)30-26-22-33(2,3)15-18-37(26,31(41)43-7)19-16-36(30,6)34(29,4)17-20-38(24,35)32(42)44-23-25-11-9-8-10-12-25/h8-12,21,24,26,30H,13-20,22-23H2,1-7H3/t24-,26-,30?,34-,35-,36-,37+,38?/m1/s1
InChIKeyAIUBTKAWWAZDQB-IIKGMSQMSA-N
XLogP7.43
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
[(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,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 (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,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 88988548
methyl 11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 68662001
methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 123977611
methyl (4aS,6aR,6bS,9R,12aS,14aR,14bS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733284
methyl (4aS,6aR,6bS,9R,12aS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 145281576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@H](C)C4(C(=O)OCc4ccccc4)CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 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?
The InChIKey is AIUBTKAWWAZDQB-IIKGMSQMSA-N. The full InChI is InChI=1S/C38H50O6/c1-24-27(39)13-14-35(5)29-21-28(40)30-26-22-33(2,3)15-18-37(26,31(41)43-7)19-16-36(30,6)34(29,4)17-20-38(24,35)32(42)44-23-25-11-9-8-10-12-25/h8-12,21,24,26,30H,13-20,22-23H2,1-7H3/t24-,26-,30?,34-,35-,36-,37+,38?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 602.81 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138568154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).