(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

C32H57FN2O5Si3 — CID 91752471

IUPAC(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
SMILESCON=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C)(C(CO[Si](C)(C)C)=NOC)[C@@]3(C)C[C@H](O[Si](C)(C)C)[C@@]12F
InChIInChI=1S/C32H57FN2O5Si3/c1-29-18-16-24(34-36-3)20-23(29)14-15-26-25-17-19-31(40-43(11,12)13,27(35-37-4)22-38-41(5,6)7)30(25,2)21-28(32(26,29)33)39-42(8,9)10/h16,18,20,25-26,28H,14-15,17,19,21-22H2,1-13H3/t25-,26-,28-,29-,30-,31-,32-/m0/s1
InChIKeyYIWPTVOOWPWARJ-XSKPBZOTSA-N
MW653.07 g/mol
LogP8.09
Rot. Bonds10

About (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

(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 (PubChem CID 91752471) has the molecular formula C32H57FN2O5Si3 and a molecular weight of 653.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91752471
Molecular FormulaC32H57FN2O5Si3
Molecular Weight653.07 g/mol
Exact Mass652.36
IUPAC Name(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
SMILESCON=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C)(C(CO[Si](C)(C)C)=NOC)[C@@]3(C)C[C@H](O[Si](C)(C)C)[C@@]12F
InChIInChI=1S/C32H57FN2O5Si3/c1-29-18-16-24(34-36-3)20-23(29)14-15-26-25-17-19-31(40-43(11,12)13,27(35-37-4)22-38-41(5,6)7)30(25,2)21-28(32(26,29)33)39-42(8,9)10/h16,18,20,25-26,28H,14-15,17,19,21-22H2,1-13H3/t25-,26-,28-,29-,30-,31-,32-/m0/s1
InChIKeyYIWPTVOOWPWARJ-XSKPBZOTSA-N
XLogP8.09
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (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 with MolForge

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Related Compounds

(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
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
(2E)-2-methoxyimino-2-[(3Z,8S,9S,10R,11S,13S,14S,17R)-3-methoxyimino-10,13-dimethyl-11,17-bis(trimethylsilyloxy)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 20845352
N-methoxy-1-[(3R,5R,11S,13S,17R)-13-methyl-3,11,17-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanimine
CID 91751478
[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
[2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 10864401
(Z)-1-[(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-2-trimethylsilyloxyethanimine
CID 101281660
1-[(3R,5S,10S,13S,17R)-10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-2-trimethylsilyloxyethanimine
CID 91753961
[(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
[(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 88726229
[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 54139384
(9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6429868

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](O[Si](C)(C)C)(C(CO[Si](C)(C)C)=NOC)[C@@]3(C)C[C@H](O[Si](C)(C)C)[C@@]12F.
What is the InChIKey of (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?
The InChIKey is YIWPTVOOWPWARJ-XSKPBZOTSA-N. The full InChI is InChI=1S/C32H57FN2O5Si3/c1-29-18-16-24(34-36-3)20-23(29)14-15-26-25-17-19-31(40-43(11,12)13,27(35-37-4)22-38-41(5,6)7)30(25,2)21-28(32(26,29)33)39-42(8,9)10/h16,18,20,25-26,28H,14-15,17,19,21-22H2,1-13H3/t25-,26-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 653.07 g/mol, XLogP of 8.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91752471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).