methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C33H54O4Si — CID 11049844

IUPACmethyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC(O[Si](C)(C)C)C(=O)C(C)=C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H54O4Si/c1-20(2)22-13-16-33(29(35)36-7)18-17-31(5)24(27(22)33)11-12-26-30(4)19-25(37-38(8,9)10)28(34)21(3)23(30)14-15-32(26,31)6/h20,22,24-27H,11-19H2,1-10H3/t22-,24+,25?,26+,27+,30-,31+,32+,33-/m0/s1
InChIKeyFJPXEHSHEHNDIJ-ZZSWFNIPSA-N
MW542.88 g/mol
LogP7.97
Rot. Bonds4

About methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 11049844) has the molecular formula C33H54O4Si and a molecular weight of 542.88 g/mol. Its IUPAC name is methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
PubChem CID11049844
Molecular FormulaC33H54O4Si
Molecular Weight542.88 g/mol
Exact Mass542.38
IUPAC Namemethyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC(O[Si](C)(C)C)C(=O)C(C)=C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H54O4Si/c1-20(2)22-13-16-33(29(35)36-7)18-17-31(5)24(27(22)33)11-12-26-30(4)19-25(37-38(8,9)10)28(34)21(3)23(30)14-15-32(26,31)6/h20,22,24-27H,11-19H2,1-10H3/t22-,24+,25?,26+,27+,30-,31+,32+,33-/m0/s1
InChIKeyFJPXEHSHEHNDIJ-ZZSWFNIPSA-N
XLogP7.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.88
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate with MolForge

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Related Compounds

methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 123242882
methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 51013805
phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 67952926
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide
CID 77105540
(1S,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-9-methylidene-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 143591282
benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate
CID 142543443
benzyl (1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-11-fluoro-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 130226672
(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 138596638
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
CID 142543424
2-[(5aR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-oxoacetic acid
CID 163733284

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 11049844) is methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC(O[Si](C)(C)C)C(=O)C(C)=C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is FJPXEHSHEHNDIJ-ZZSWFNIPSA-N. The full InChI is InChI=1S/C33H54O4Si/c1-20(2)22-13-16-33(29(35)36-7)18-17-31(5)24(27(22)33)11-12-26-30(4)19-25(37-38(8,9)10)28(34)21(3)23(30)14-15-32(26,31)6/h20,22,24-27H,11-19H2,1-10H3/t22-,24+,25?,26+,27+,30-,31+,32+,33-/m0/s1.
What are the key properties of methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 542.88 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 11049844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).