(E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

C30H53N3O5Si2 — CID 20845913

IUPAC(E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
SMILESCO/N=C1\C=C2CC[C@@H]3[C@H]([C@@H](O[Si](C)(C)C)C[C@]4(/C=N/OC)[C@@H](/C(CO[Si](C)(C)C)=N\OC)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C30H53N3O5Si2/c1-29-16-15-22(32-35-3)17-21(29)11-12-23-24-13-14-25(26(33-36-4)19-37-39(5,6)7)30(24,20-31-34-2)18-27(28(23)29)38-40(8,9)10/h17,20,23-25,27-28H,11-16,18-19H2,1-10H3/b31-20+,32-22-,33-26-/t23-,24-,25+,27-,28+,29-,30+/m0/s1
InChIKeyHDEVSCYGENVKRV-YZKIYQSQSA-N
MW591.94 g/mol
LogP6.86
Rot. Bonds10

About (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

(E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine (PubChem CID 20845913) has the molecular formula C30H53N3O5Si2 and a molecular weight of 591.94 g/mol. Its IUPAC name is (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine.

Molecular Properties

Compound Name(E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
PubChem CID20845913
Molecular FormulaC30H53N3O5Si2
Molecular Weight591.94 g/mol
Exact Mass591.35
IUPAC Name(E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
SMILESCO/N=C1\C=C2CC[C@@H]3[C@H]([C@@H](O[Si](C)(C)C)C[C@]4(/C=N/OC)[C@@H](/C(CO[Si](C)(C)C)=N\OC)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C30H53N3O5Si2/c1-29-16-15-22(32-35-3)17-21(29)11-12-23-24-13-14-25(26(33-36-4)19-37-39(5,6)7)30(24,20-31-34-2)18-27(28(23)29)38-40(8,9)10/h17,20,23-25,27-28H,11-16,18-19H2,1-10H3/b31-20+,32-22-,33-26-/t23-,24-,25+,27-,28+,29-,30+/m0/s1
InChIKeyHDEVSCYGENVKRV-YZKIYQSQSA-N
XLogP6.86
TPSA83.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.94
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-imine
CID 177469941
(Z,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-13-(trimethylsilyloxymethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 20845940
(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
(8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 22296078
(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
(Z,5S,8S,9S,10S,11S,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-11-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 20845425
N-methoxy-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-11-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 552711
(Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 20845874
(Z)-1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxy-2-trimethylsilyloxyethanimine
CID 21159472
1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxy-2-trimethylsilyloxyethanimine
CID 91753958
(3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 101280426
3-methoxyimino-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 530047

Frequently Asked Questions

What is the IUPAC name of (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?
The IUPAC name of (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine (CID 20845913) is (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine.
What is the SMILES notation for (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?
The canonical SMILES for (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine is CO/N=C1\C=C2CC[C@@H]3[C@H]([C@@H](O[Si](C)(C)C)C[C@]4(/C=N/OC)[C@@H](/C(CO[Si](C)(C)C)=N\OC)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?
The InChIKey is HDEVSCYGENVKRV-YZKIYQSQSA-N. The full InChI is InChI=1S/C30H53N3O5Si2/c1-29-16-15-22(32-35-3)17-21(29)11-12-23-24-13-14-25(26(33-36-4)19-37-39(5,6)7)30(24,20-31-34-2)18-27(28(23)29)38-40(8,9)10/h17,20,23-25,27-28H,11-16,18-19H2,1-10H3/b31-20+,32-22-,33-26-/t23-,24-,25+,27-,28+,29-,30+/m0/s1.
What are the key properties of (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?
(E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine has a molecular weight of 591.94 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 20845913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).