methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C37H62O4Si — CID 86574147

IUPACmethyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2=O
InChIInChI=1S/C37H62O4Si/c1-31(2,3)42(12,13)41-29-17-18-34(8)26(33(29,6)7)16-19-35(9)27(34)15-14-24-25-22-32(4,5)20-21-37(25,30(39)40-11)28(38)23-36(24,35)10/h14,25-27,29H,15-23H2,1-13H3/t25?,26?,27?,29-,34-,35+,36+,37+/m0/s1
InChIKeyCNKNHTQCRKVGHU-UHUWFCIOSA-N
MW598.99 g/mol
LogP9.53
Rot. Bonds3

About methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 86574147) has the molecular formula C37H62O4Si and a molecular weight of 598.99 g/mol. Its IUPAC name is methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID86574147
Molecular FormulaC37H62O4Si
Molecular Weight598.99 g/mol
Exact Mass598.44
IUPAC Namemethyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2=O
InChIInChI=1S/C37H62O4Si/c1-31(2,3)42(12,13)41-29-17-18-34(8)26(33(29,6)7)16-19-35(9)27(34)15-14-24-25-22-32(4,5)20-21-37(25,30(39)40-11)28(38)23-36(24,35)10/h14,25-27,29H,15-23H2,1-13H3/t25?,26?,27?,29-,34-,35+,36+,37+/m0/s1
InChIKeyCNKNHTQCRKVGHU-UHUWFCIOSA-N
XLogP9.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.99
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 86574147) is methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2=O.
What is the InChIKey of methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is CNKNHTQCRKVGHU-UHUWFCIOSA-N. The full InChI is InChI=1S/C37H62O4Si/c1-31(2,3)42(12,13)41-29-17-18-34(8)26(33(29,6)7)16-19-35(9)27(34)15-14-24-25-22-32(4,5)20-21-37(25,30(39)40-11)28(38)23-36(24,35)10/h14,25-27,29H,15-23H2,1-13H3/t25?,26?,27?,29-,34-,35+,36+,37+/m0/s1.
What are the key properties of methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 598.99 g/mol, XLogP of 9.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 86574147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).