[(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

C31H51NO4Si — CID 57181924

IUPAC[(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
SMILESCC(C=O)[C@H]1CC[C@H]2C3=CC=C4CC(OC(=O)N(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H51NO4Si/c1-20(19-33)24-13-14-25-23-12-11-21-17-22(35-28(34)32(7)8)18-27(36-37(9,10)29(2,3)4)31(21,6)26(23)15-16-30(24,25)5/h11-12,19-20,22,24-27H,13-18H2,1-10H3/t20?,22?,24-,25+,26+,27?,30-,31+/m1/s1
InChIKeyFRRWLSRDYSTPSM-VLAPWMFOSA-N
MW529.84 g/mol
LogP7.39
Rot. Bonds5

About [(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

[(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 (PubChem CID 57181924) has the molecular formula C31H51NO4Si and a molecular weight of 529.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57181924
Molecular FormulaC31H51NO4Si
Molecular Weight529.84 g/mol
Exact Mass529.36
IUPAC Name[(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
SMILESCC(C=O)[C@H]1CC[C@H]2C3=CC=C4CC(OC(=O)N(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H51NO4Si/c1-20(19-33)24-13-14-25-23-12-11-21-17-22(35-28(34)32(7)8)18-27(36-37(9,10)29(2,3)4)31(21,6)26(23)15-16-30(24,25)5/h11-12,19-20,22,24-27H,13-18H2,1-10H3/t20?,22?,24-,25+,26+,27?,30-,31+/m1/s1
InChIKeyFRRWLSRDYSTPSM-VLAPWMFOSA-N
XLogP7.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.84
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
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
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
[(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
[(9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-(1-oxopropan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57151722
[(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
[(1S,3R,9S,10R,13S,14R,17S)-1-acetyloxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10319744
(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
[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(Z,2R)-6-methyl-6-(oxan-2-yloxy)-5-oxohept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 102122512
[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-(3-oxobutan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 139699471
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-(1-bromopropan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67788349

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C=O)[C@H]1CC[C@H]2C3=CC=C4CC(OC(=O)N(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is FRRWLSRDYSTPSM-VLAPWMFOSA-N. The full InChI is InChI=1S/C31H51NO4Si/c1-20(19-33)24-13-14-25-23-12-11-21-17-22(35-28(34)32(7)8)18-27(36-37(9,10)29(2,3)4)31(21,6)26(23)15-16-30(24,25)5/h11-12,19-20,22,24-27H,13-18H2,1-10H3/t20?,22?,24-,25+,26+,27?,30-,31+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 529.84 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57181924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).