3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide

C38H69NO4Si2 — CID 67301203

IUPAC3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide
SMILESCC(OCCC(=O)N(C)C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H69NO4Si2/c1-26(41-23-21-34(40)39(10)11)30-18-19-31-29-17-16-27-24-28(42-44(12,13)35(2,3)4)25-33(43-45(14,15)36(5,6)7)38(27,9)32(29)20-22-37(30,31)8/h16-17,26,28,30-33H,18-25H2,1-15H3/t26?,28?,30-,31+,32+,33?,37-,38+/m1/s1
InChIKeyJCLBENIXZOJKQN-HCQGSZSKSA-N
MW660.14 g/mol
LogP9.76
Rot. Bonds9

About 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide

3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide (PubChem CID 67301203) has the molecular formula C38H69NO4Si2 and a molecular weight of 660.14 g/mol. Its IUPAC name is 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide
PubChem CID67301203
Molecular FormulaC38H69NO4Si2
Molecular Weight660.14 g/mol
Exact Mass659.48
IUPAC Name3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide
SMILESCC(OCCC(=O)N(C)C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H69NO4Si2/c1-26(41-23-21-34(40)39(10)11)30-18-19-31-29-17-16-27-24-28(42-44(12,13)35(2,3)4)25-33(43-45(14,15)36(5,6)7)38(27,9)32(29)20-22-37(30,31)8/h16-17,26,28,30-33H,18-25H2,1-15H3/t26?,28?,30-,31+,32+,33?,37-,38+/m1/s1
InChIKeyJCLBENIXZOJKQN-HCQGSZSKSA-N
XLogP9.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.14
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide with MolForge

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Related Compounds

3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide
CID 10532379
[(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 57183656
[(1S,3R,9S,10R,13S,14R,17S)-17-[(1S)-1-but-3-enoxyethyl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 56615190
2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 57256264
(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(5-hydroxy-5-methylhexoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139827909
[(9S,10R,13R,14R,17R)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-(1-oxopropan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylcarbamate
CID 57181924
[(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 67604979
4-[1-[(9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol
CID 70007160
methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167996389
2-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 164929820
(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 70301038
ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
CID 91251284

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide?
The IUPAC name of 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide (CID 67301203) is 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide is CC(OCCC(=O)N(C)C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide?
The InChIKey is JCLBENIXZOJKQN-HCQGSZSKSA-N. The full InChI is InChI=1S/C38H69NO4Si2/c1-26(41-23-21-34(40)39(10)11)30-18-19-31-29-17-16-27-24-28(42-44(12,13)35(2,3)4)25-33(43-45(14,15)36(5,6)7)38(27,9)32(29)20-22-37(30,31)8/h16-17,26,28,30-33H,18-25H2,1-15H3/t26?,28?,30-,31+,32+,33?,37-,38+/m1/s1.
What are the key properties of 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide?
3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide has a molecular weight of 660.14 g/mol, XLogP of 9.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 67301203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).