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

C37H70O4Si2 — CID 141478010

About methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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 141478010) has the molecular formula C37H70O4Si2 and a molecular weight of 635.14 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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: 141478010
• Molecular Formula: C37H70O4Si2
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.48
• IUPAC Name: methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H70O4Si2/c1-25(15-18-32(38)39-10)28-16-17-29-33-30(20-22-37(28,29)9)36(8)21-19-27(40-42(11,12)34(2,3)4)23-26(36)24-31(33)41-43(13,14)35(5,6)7/h25-31,33H,15-24H2,1-14H3/t25-,26+,27-,28-,29+,30+,31+,33+,36+,37-/m1/s1
• InChIKey: KCLYCOKSNQDHHD-VABVMNKNSA-N
• XLogP: 10.63
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	10.63
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-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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 141478010) is methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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 COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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 KCLYCOKSNQDHHD-VABVMNKNSA-N. The full InChI is InChI=1S/C37H70O4Si2/c1-25(15-18-32(38)39-10)28-16-17-29-33-30(20-22-37(28,29)9)36(8)21-19-27(40-42(11,12)34(2,3)4)23-26(36)24-31(33)41-43(13,14)35(5,6)7/h25-31,33H,15-24H2,1-14H3/t25-,26+,27-,28-,29+,30+,31+,33+,36+,37-/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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 635.14 g/mol, XLogP of 10.63, 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,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(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 141478010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).