O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate

C48H75NO3SSi2 — CID 10056138

IUPACO-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)C([C@H](C)C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)OC(=S)Nc4ccccc4)=CC[C@@H]32)C1
InChIInChI=1S/C48H75NO3SSi2/c1-33(2)46(9,10)55(15,16)51-37-26-30-47(11)35(32-37)22-23-38-40-25-24-39(48(40,12)31-27-41(38)47)34(3)42(50-43(53)49-36-20-18-17-19-21-36)28-29-45(7,8)52-54(13,14)44(4,5)6/h17-24,33-34,37,40-42H,25-27,30-32H2,1-16H3,(H,49,53)/t34-,37-,40-,41-,42?,47-,48+/m0/s1
InChIKeyFLORDTXTZJNLGX-FWAHHYENSA-N
MW802.37 g/mol
LogP13.65
Rot. Bonds10

About O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate

O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate (PubChem CID 10056138) has the molecular formula C48H75NO3SSi2 and a molecular weight of 802.37 g/mol. Its IUPAC name is O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate
PubChem CID10056138
Molecular FormulaC48H75NO3SSi2
Molecular Weight802.37 g/mol
Exact Mass801.50
IUPAC NameO-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)C([C@H](C)C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)OC(=S)Nc4ccccc4)=CC[C@@H]32)C1
InChIInChI=1S/C48H75NO3SSi2/c1-33(2)46(9,10)55(15,16)51-37-26-30-47(11)35(32-37)22-23-38-40-25-24-39(48(40,12)31-27-41(38)47)34(3)42(50-43(53)49-36-20-18-17-19-21-36)28-29-45(7,8)52-54(13,14)44(4,5)6/h17-24,33-34,37,40-42H,25-27,30-32H2,1-16H3,(H,49,53)/t34-,37-,40-,41-,42?,47-,48+/m0/s1
InChIKeyFLORDTXTZJNLGX-FWAHHYENSA-N
XLogP13.65
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.37
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate with MolForge

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Related Compounds

Phenyl-thiocarbamic acid O-[17-(1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl] ester
CID 10839788
O-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]] N-phenylcarbamothioate
CID 46702069
O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,10R,13S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate
CID 53805750
O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,10R,13S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1,2-didehydro-4,9,11,12,14,15-hexahydro-3H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] N-phenylcarbamothioate
CID 53817220
O-[[(3S,8S,9S,10R,13R,14S,17R)-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-3-yl]] N-phenylcarbamothioate
CID 10962392

Frequently Asked Questions

What is the IUPAC name of O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate?
The IUPAC name of O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate (CID 10056138) is O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate.
What is the SMILES notation for O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate?
The canonical SMILES for O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate is CC(C)C(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)C([C@H](C)C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)OC(=S)Nc4ccccc4)=CC[C@@H]32)C1.
What is the InChIKey of O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate?
The InChIKey is FLORDTXTZJNLGX-FWAHHYENSA-N. The full InChI is InChI=1S/C48H75NO3SSi2/c1-33(2)46(9,10)55(15,16)51-37-26-30-47(11)35(32-37)22-23-38-40-25-24-39(48(40,12)31-27-41(38)47)34(3)42(50-43(53)49-36-20-18-17-19-21-36)28-29-45(7,8)52-54(13,14)44(4,5)6/h17-24,33-34,37,40-42H,25-27,30-32H2,1-16H3,(H,49,53)/t34-,37-,40-,41-,42?,47-,48+/m0/s1.
What are the key properties of O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate?
O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate has a molecular weight of 802.37 g/mol, XLogP of 13.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-yl] N-phenylcarbamothioate is sourced from PubChem (CID 10056138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).