methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C28H48O3Si — CID 6428096

IUPACmethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3C=CC4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H48O3Si/c1-19(8-13-26(29)30-4)23-11-12-24-22-10-9-20-18-21(31-32(5,6)7)14-16-27(20,2)25(22)15-17-28(23,24)3/h9-10,19-25H,8,11-18H2,1-7H3/t19-,20?,21-,22?,23?,24?,25?,27+,28-/m1/s1
InChIKeyBIPZZLZEQQMIIO-NQBFQEJBSA-N
MW460.78 g/mol
LogP7.23
Rot. Bonds6

About methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 6428096) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID6428096
Molecular FormulaC28H48O3Si
Molecular Weight460.78 g/mol
Exact Mass460.34
IUPAC Namemethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3C=CC4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H48O3Si/c1-19(8-13-26(29)30-4)23-11-12-24-22-10-9-20-18-21(31-32(5,6)7)14-16-27(20,2)25(22)15-17-28(23,24)3/h9-10,19-25H,8,11-18H2,1-7H3/t19-,20?,21-,22?,23?,24?,25?,27+,28-/m1/s1
InChIKeyBIPZZLZEQQMIIO-NQBFQEJBSA-N
XLogP7.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 6428096) is methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1CCC2C3C=CC4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is BIPZZLZEQQMIIO-NQBFQEJBSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-19(8-13-26(29)30-4)23-11-12-24-22-10-9-20-18-21(31-32(5,6)7)14-16-27(20,2)25(22)15-17-28(23,24)3/h9-10,19-25H,8,11-18H2,1-7H3/t19-,20?,21-,22?,23?,24?,25?,27+,28-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 460.78 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 6428096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).