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

C31H56O4Si2 — CID 135001556

IUPACmethyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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)[C@H]1CC[C@H]2C3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C31H56O4Si2/c1-21(11-14-28(32)33-4)24-12-13-25-29-26(16-18-31(24,25)3)30(2)17-15-23(34-36(5,6)7)19-22(30)20-27(29)35-37(8,9)10/h20-26,29H,11-19H2,1-10H3/t21-,22+,23-,24-,25+,26?,29?,30+,31-/m1/s1
InChIKeyYUWDYMDDDVGRHL-FIWAIFKGSA-N
MW548.96 g/mol
LogP8.41
Rot. Bonds8

About methyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 135001556) has the molecular formula C31H56O4Si2 and a molecular weight of 548.96 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID135001556
Molecular FormulaC31H56O4Si2
Molecular Weight548.96 g/mol
Exact Mass548.37
IUPAC Namemethyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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)[C@H]1CC[C@H]2C3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C31H56O4Si2/c1-21(11-14-28(32)33-4)24-12-13-25-29-26(16-18-31(24,25)3)30(2)17-15-23(34-36(5,6)7)19-22(30)20-27(29)35-37(8,9)10/h20-26,29H,11-19H2,1-10H3/t21-,22+,23-,24-,25+,26?,29?,30+,31-/m1/s1
InChIKeyYUWDYMDDDVGRHL-FIWAIFKGSA-N
XLogP8.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 135001556) is methyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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)[C@H]1CC[C@H]2C3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is YUWDYMDDDVGRHL-FIWAIFKGSA-N. The full InChI is InChI=1S/C31H56O4Si2/c1-21(11-14-28(32)33-4)24-12-13-25-29-26(16-18-31(24,25)3)30(2)17-15-23(34-36(5,6)7)19-22(30)20-27(29)35-37(8,9)10/h20-26,29H,11-19H2,1-10H3/t21-,22+,23-,24-,25+,26?,29?,30+,31-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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 548.96 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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 135001556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).