(9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine

C35H66FNO5Si4 — CID 91750443

IUPAC(9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine
SMILESCON=C1C=CC2(C)C(=C1)CCC1C3C[C@@H](C)[C@](O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)[C@@]12F
InChIInChI=1S/C35H66FNO5Si4/c1-25-21-29-28-18-17-26-22-27(37-38-4)19-20-32(26,2)34(28,36)30(40-44(8,9)10)23-33(29,3)35(25,42-46(14,15)16)31(41-45(11,12)13)24-39-43(5,6)7/h19-20,22,25,28-31H,17-18,21,23-24H2,1-16H3/t25-,28?,29?,30?,31?,32?,33?,34+,35+/m1/s1
InChIKeyUGOZBANDKICXCN-VDAZOOBNSA-N
MW712.26 g/mol
LogP9.56
Rot. Bonds11

About (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine

(9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine (PubChem CID 91750443) has the molecular formula C35H66FNO5Si4 and a molecular weight of 712.26 g/mol. Its IUPAC name is (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine.

Molecular Properties

Compound Name(9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine
PubChem CID91750443
Molecular FormulaC35H66FNO5Si4
Molecular Weight712.26 g/mol
Exact Mass711.40
IUPAC Name(9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine
SMILESCON=C1C=CC2(C)C(=C1)CCC1C3C[C@@H](C)[C@](O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)[C@@]12F
InChIInChI=1S/C35H66FNO5Si4/c1-25-21-29-28-18-17-26-22-27(37-38-4)19-20-32(26,2)34(28,36)30(40-44(8,9)10)23-33(29,3)35(25,42-46(14,15)16)31(41-45(11,12)13)24-39-43(5,6)7/h19-20,22,25,28-31H,17-18,21,23-24H2,1-16H3/t25-,28?,29?,30?,31?,32?,33?,34+,35+/m1/s1
InChIKeyUGOZBANDKICXCN-VDAZOOBNSA-N
XLogP9.56
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.26
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-N-methoxy-17-[N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine
CID 91752471
[2-[(10S,11S,13S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 68715539
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-9-fluoro-10,13,16-trimethyl-3-oxo-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11479166
9-fluoro-10,13,17-trimethyl-11,17-bis(trimethylsilyloxy)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 78409523
[2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 58613244
(Z,8S,9S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-N-methoxy-10,13-dimethyl-11,17-bis(trimethylsilyloxy)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 20845434
CID 90835718
CID 90835718
N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide
CID 172918470
methyl (8S,9R,10S,11S,13S,14S,16S,17S)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 137363234
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 68517912
fluoromethyl (8S,9R,10S,11S,13S,14S,16S,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 18394587
(8S,10S,11S,13S,14S,16R,17R)-17-bromo-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6454158

Frequently Asked Questions

What is the IUPAC name of (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine?
The IUPAC name of (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine (CID 91750443) is (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine.
What is the SMILES notation for (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine?
The canonical SMILES for (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine is CON=C1C=CC2(C)C(=C1)CCC1C3C[C@@H](C)[C@](O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)[C@@]12F.
What is the InChIKey of (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine?
The InChIKey is UGOZBANDKICXCN-VDAZOOBNSA-N. The full InChI is InChI=1S/C35H66FNO5Si4/c1-25-21-29-28-18-17-26-22-27(37-38-4)19-20-32(26,2)34(28,36)30(40-44(8,9)10)23-33(29,3)35(25,42-46(14,15)16)31(41-45(11,12)13)24-39-43(5,6)7/h19-20,22,25,28-31H,17-18,21,23-24H2,1-16H3/t25-,28?,29?,30?,31?,32?,33?,34+,35+/m1/s1.
What are the key properties of (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine?
(9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine has a molecular weight of 712.26 g/mol, XLogP of 9.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,16R,17R)-17-[1,2-bis(trimethylsilyloxy)ethyl]-9-fluoro-N-methoxy-10,13,16-trimethyl-11,17-bis(trimethylsilyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 91750443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).