methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C29H52O3Si — CID 91751906

IUPACmethyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[Si](C)(C)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@H]3[C@H]12
InChIInChI=1S/C29H52O3Si/c1-8-33(6,7)32-25-19-21-11-9-10-17-28(21,3)24-16-18-29(4)22(13-14-23(29)27(24)25)20(2)12-15-26(30)31-5/h20-25,27H,8-19H2,1-7H3/t20-,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
InChIKeyRKNVOTKYHVSSQK-GJZQTHPJSA-N
MW476.82 g/mol
LogP7.84
Rot. Bonds7

About methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91751906) has the molecular formula C29H52O3Si and a molecular weight of 476.82 g/mol. Its IUPAC name is methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID91751906
Molecular FormulaC29H52O3Si
Molecular Weight476.82 g/mol
Exact Mass476.37
IUPAC Namemethyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[Si](C)(C)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@H]3[C@H]12
InChIInChI=1S/C29H52O3Si/c1-8-33(6,7)32-25-19-21-11-9-10-17-28(21,3)24-16-18-29(4)22(13-14-23(29)27(24)25)20(2)12-15-26(30)31-5/h20-25,27H,8-19H2,1-7H3/t20-,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
InChIKeyRKNVOTKYHVSSQK-GJZQTHPJSA-N
XLogP7.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.82
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 91751906) is methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC[Si](C)(C)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@H]3[C@H]12.
What is the InChIKey of methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is RKNVOTKYHVSSQK-GJZQTHPJSA-N. The full InChI is InChI=1S/C29H52O3Si/c1-8-33(6,7)32-25-19-21-11-9-10-17-28(21,3)24-16-18-29(4)22(13-14-23(29)27(24)25)20(2)12-15-26(30)31-5/h20-25,27H,8-19H2,1-7H3/t20-,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1.
What are the key properties of methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 476.82 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-[ethyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91751906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).