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

C29H50O3Si — CID 158308330

About methyl (4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-7-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,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 158308330) has the molecular formula C29H50O3Si and a molecular weight of 474.80 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 158308330
• Molecular Formula: C29H50O3Si
• Molecular Weight: 474.80 g/mol
• Exact Mass: 474.35
• IUPAC Name: methyl (4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)=CC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C29H50O3Si/c1-19-13-15-28(3)21(17-19)18-25(32-33(6,7)8)27-23-11-10-22(20(2)9-12-26(30)31-5)29(23,4)16-14-24(27)28/h18-24,27H,9-17H2,1-8H3/t19-,20-,21?,22-,23?,24?,27?,28+,29-/m1/s1
• InChIKey: DBHWZOSKWBTUJF-VJEZEVFKSA-N
• XLogP: 7.83
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.80
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-7-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,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 158308330) is methyl (4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-7-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,17R)-3,10,13-trimethyl-7-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,17R)-3,10,13-trimethyl-7-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]1CCC2C3C(O[Si](C)(C)C)=CC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is DBHWZOSKWBTUJF-VJEZEVFKSA-N. The full InChI is InChI=1S/C29H50O3Si/c1-19-13-15-28(3)21(17-19)18-25(32-33(6,7)8)27-23-11-10-22(20(2)9-12-26(30)31-5)29(23,4)16-14-24(27)28/h18-24,27H,9-17H2,1-8H3/t19-,20-,21?,22-,23?,24?,27?,28+,29-/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-7-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,17R)-3,10,13-trimethyl-7-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 474.80 g/mol, XLogP of 7.83, 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,17R)-3,10,13-trimethyl-7-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 158308330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).