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

C31H61NO4Si3 — CID 91753961

IUPAC1-[(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
SMILESCON=C(CO[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H61NO4Si3/c1-29-18-15-24(35-38(7,8)9)21-23(29)13-14-25-26(29)16-19-30(2)27(25)17-20-31(30,36-39(10,11)12)28(32-33-3)22-34-37(4,5)6/h23-27H,13-22H2,1-12H3/t23-,24+,25?,26?,27?,29-,30-,31-/m0/s1
InChIKeyZDGFYSBILJZZFV-RZGCIZOPSA-N
MW596.09 g/mol
LogP8.69
Rot. Bonds9

About 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

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 (PubChem CID 91753961) has the molecular formula C31H61NO4Si3 and a molecular weight of 596.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID91753961
Molecular FormulaC31H61NO4Si3
Molecular Weight596.09 g/mol
Exact Mass595.39
IUPAC Name1-[(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
SMILESCON=C(CO[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H61NO4Si3/c1-29-18-15-24(35-38(7,8)9)21-23(29)13-14-25-26(29)16-19-30(2)27(25)17-20-31(30,36-39(10,11)12)28(32-33-3)22-34-37(4,5)6/h23-27H,13-22H2,1-12H3/t23-,24+,25?,26?,27?,29-,30-,31-/m0/s1
InChIKeyZDGFYSBILJZZFV-RZGCIZOPSA-N
XLogP8.69
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(Z)-1-[(3R,5R,10S,13S,17S)-10,13-dimethyl-3-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 91750102
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
trimethyl-[[(8R,9S,10S,13S,14S)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 57372677
trimethyl-[[(3R,5R,17R)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 6429855
(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
(E)-1-[(8S,9S,10S,13S,14S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 20845429
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 91746637
1-(10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-trimethylsilyloxyethanone
CID 620791
[17-[1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 552446
(3R,5R,10S,13S)-N-methoxy-17-[N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine
CID 91753962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON=C(CO[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is ZDGFYSBILJZZFV-RZGCIZOPSA-N. The full InChI is InChI=1S/C31H61NO4Si3/c1-29-18-15-24(35-38(7,8)9)21-23(29)13-14-25-26(29)16-19-30(2)27(25)17-20-31(30,36-39(10,11)12)28(32-33-3)22-34-37(4,5)6/h23-27H,13-22H2,1-12H3/t23-,24+,25?,26?,27?,29-,30-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 596.09 g/mol, XLogP of 8.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91753961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).