[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate

C37H57NO2Si — CID 137329150

IUPAC[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate
SMILESCC(C)=CCCCC(C)C1CCC2C3CC=C4C(C)(C)C(OC(=O)c5cc(N)cc([SiH3])c5)CCC4(C)C3CCC12C
InChIInChI=1S/C37H57NO2Si/c1-23(2)10-8-9-11-24(3)29-13-14-30-28-12-15-32-35(4,5)33(40-34(39)25-20-26(38)22-27(41)21-25)17-19-37(32,7)31(28)16-18-36(29,30)6/h10,15,20-22,24,28-31,33H,8-9,11-14,16-19,38H2,1-7,41H3
InChIKeyNNHFMCGBVOSQQU-UHFFFAOYSA-N
MW575.95 g/mol
LogP7.77
Rot. Bonds7

About [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate

[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate (PubChem CID 137329150) has the molecular formula C37H57NO2Si and a molecular weight of 575.95 g/mol. Its IUPAC name is [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate.

Molecular Properties

Compound Name[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate
PubChem CID137329150
Molecular FormulaC37H57NO2Si
Molecular Weight575.95 g/mol
Exact Mass575.42
IUPAC Name[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate
SMILESCC(C)=CCCCC(C)C1CCC2C3CC=C4C(C)(C)C(OC(=O)c5cc(N)cc([SiH3])c5)CCC4(C)C3CCC12C
InChIInChI=1S/C37H57NO2Si/c1-23(2)10-8-9-11-24(3)29-13-14-30-28-12-15-32-35(4,5)33(40-34(39)25-20-26(38)22-27(41)21-25)17-19-37(32,7)31(28)16-18-36(29,30)6/h10,15,20-22,24,28-31,33H,8-9,11-14,16-19,38H2,1-7,41H3
InChIKeyNNHFMCGBVOSQQU-UHFFFAOYSA-N
XLogP7.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.95
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate with MolForge

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Related Compounds

[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate
CID 58566970
[(3R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 99571094
4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 90328949
3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 144809450
3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 58444959
[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] 3,5-diaminobenzoate
CID 58050884
5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine
CID 143856110
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-diaminobenzoate
CID 174694092
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methane
CID 144519897
[3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate
CID 163546007
5-[3-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine
CID 144549527
[6-(3-aminobenzoyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 160894730

Frequently Asked Questions

What is the IUPAC name of [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate?
The IUPAC name of [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate (CID 137329150) is [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate.
What is the SMILES notation for [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate?
The canonical SMILES for [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate is CC(C)=CCCCC(C)C1CCC2C3CC=C4C(C)(C)C(OC(=O)c5cc(N)cc([SiH3])c5)CCC4(C)C3CCC12C.
What is the InChIKey of [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate?
The InChIKey is NNHFMCGBVOSQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57NO2Si/c1-23(2)10-8-9-11-24(3)29-13-14-30-28-12-15-32-35(4,5)33(40-34(39)25-20-26(38)22-27(41)21-25)17-19-37(32,7)31(28)16-18-36(29,30)6/h10,15,20-22,24,28-31,33H,8-9,11-14,16-19,38H2,1-7,41H3.
What are the key properties of [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate?
[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate has a molecular weight of 575.95 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate is sourced from PubChem (CID 137329150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).