methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate

C37H70O5Si3 — CID 91750775

IUPACmethyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
SMILESCOC(=O)C(C)CCCC(C)[C@H]1CCC2C3C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
InChIInChI=1S/C37H70O5Si3/c1-25(16-15-17-26(2)35(38)39-5)29-18-19-30-34-31(24-33(37(29,30)4)42-45(12,13)14)36(3)21-20-28(40-43(6,7)8)22-27(36)23-32(34)41-44(9,10)11/h22,25-27,29-34H,15-21,23-24H2,1-14H3/t25?,26?,27-,29+,30?,31?,32?,33-,34?,36-,37+/m0/s1
InChIKeyVIVBCUNEPIJING-GEXYEWHUSA-N
MW679.22 g/mol
LogP10.27
Rot. Bonds12

About methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate

methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate (PubChem CID 91750775) has the molecular formula C37H70O5Si3 and a molecular weight of 679.22 g/mol. Its IUPAC name is methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
PubChem CID91750775
Molecular FormulaC37H70O5Si3
Molecular Weight679.22 g/mol
Exact Mass678.45
IUPAC Namemethyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
SMILESCOC(=O)C(C)CCCC(C)[C@H]1CCC2C3C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
InChIInChI=1S/C37H70O5Si3/c1-25(16-15-17-26(2)35(38)39-5)29-18-19-30-34-31(24-33(37(29,30)4)42-45(12,13)14)36(3)21-20-28(40-43(6,7)8)22-27(36)23-32(34)41-44(9,10)11/h22,25-27,29-34H,15-21,23-24H2,1-14H3/t25?,26?,27-,29+,30?,31?,32?,33-,34?,36-,37+/m0/s1
InChIKeyVIVBCUNEPIJING-GEXYEWHUSA-N
XLogP10.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?
The IUPAC name of methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate (CID 91750775) is methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate.
What is the SMILES notation for methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?
The canonical SMILES for methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate is COC(=O)C(C)CCCC(C)[C@H]1CCC2C3C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C.
What is the InChIKey of methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?
The InChIKey is VIVBCUNEPIJING-GEXYEWHUSA-N. The full InChI is InChI=1S/C37H70O5Si3/c1-25(16-15-17-26(2)35(38)39-5)29-18-19-30-34-31(24-33(37(29,30)4)42-45(12,13)14)36(3)21-20-28(40-43(6,7)8)22-27(36)23-32(34)41-44(9,10)11/h22,25-27,29-34H,15-21,23-24H2,1-14H3/t25?,26?,27-,29+,30?,31?,32?,33-,34?,36-,37+/m0/s1.
What are the key properties of methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?
methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate has a molecular weight of 679.22 g/mol, XLogP of 10.27, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate is sourced from PubChem (CID 91750775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).