methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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

C33H62O4Si2 — CID 91751892

About methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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 91751892) has the molecular formula C33H62O4Si2 and a molecular weight of 579.03 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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 Name: methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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: 91751892
• Molecular Formula: C33H62O4Si2
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.42
• IUPAC Name: methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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
• SMILES: CC[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O[Si](C)(C)CC)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]12
• InChI: InChI=1S/C33H62O4Si2/c1-11-38(7,8)36-25-17-19-32(4)24(21-25)22-29(37-39(9,10)12-2)31-27-15-14-26(23(3)13-16-30(34)35-6)33(27,5)20-18-28(31)32/h23-29,31H,11-22H2,1-10H3/t23-,24-,25+,26-,27+,28+,29-,31+,32+,33-/m1/s1
• InChIKey: HBVFSTTUJXVCFB-ZNNDQJPDSA-N
• XLogP: 9.06
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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 91751892) is methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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]1CC[C@@]2(C)[C@H](C1)C[C@@H](O[Si](C)(C)CC)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]12.

What is the InChIKey of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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 HBVFSTTUJXVCFB-ZNNDQJPDSA-N. The full InChI is InChI=1S/C33H62O4Si2/c1-11-38(7,8)36-25-17-19-32(4)24(21-25)22-29(37-39(9,10)12-2)31-27-15-14-26(23(3)13-16-30(34)35-6)33(27,5)20-18-28(31)32/h23-29,31H,11-22H2,1-10H3/t23-,24-,25+,26-,27+,28+,29-,31+,32+,33-/m1/s1.

What are the key properties of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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 579.03 g/mol, XLogP of 9.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[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 91751892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).