2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol

C33H56O5Si — CID 67739154

IUPAC2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
SMILESCC(C)(C)[Si](C)(C)OCCOC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(OCCO)c2ccoc2)C1
InChIInChI=1S/C33H56O5Si/c1-30(2,3)39(6,7)38-21-20-36-26-10-14-31(4)24(22-26)8-9-27-28(31)11-15-32(5)29(27)12-16-33(32,37-19-17-34)25-13-18-35-23-25/h13,18,23-24,26-29,34H,8-12,14-17,19-22H2,1-7H3/t24?,26?,27-,28-,29+,31+,32+,33?/m1/s1
InChIKeyIDQNCJAWQFMOSA-MZOXRIGZSA-N
MW560.89 g/mol
LogP7.93
Rot. Bonds9

About 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol

2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol (PubChem CID 67739154) has the molecular formula C33H56O5Si and a molecular weight of 560.89 g/mol. Its IUPAC name is 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
PubChem CID67739154
Molecular FormulaC33H56O5Si
Molecular Weight560.89 g/mol
Exact Mass560.39
IUPAC Name2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
SMILESCC(C)(C)[Si](C)(C)OCCOC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(OCCO)c2ccoc2)C1
InChIInChI=1S/C33H56O5Si/c1-30(2,3)39(6,7)38-21-20-36-26-10-14-31(4)24(22-26)8-9-27-28(31)11-15-32(5)29(27)12-16-33(32,37-19-17-34)25-13-18-35-23-25/h13,18,23-24,26-29,34H,8-12,14-17,19-22H2,1-7H3/t24?,26?,27-,28-,29+,31+,32+,33?/m1/s1
InChIKeyIDQNCJAWQFMOSA-MZOXRIGZSA-N
XLogP7.93
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.89
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol 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

2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]isoindole-1,3-dione
CID 67739137
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 70076439
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 25133713
2-[[(5S,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 174093527
(3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 67739075
(3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 67739063
2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine
CID 66706094
1-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine
CID 67739024
1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 66697511
(3S,5R,8R,9S,10S,13S,14S,17S)-3-(3-aminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22868533
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70043520
(3S,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 67748368

Frequently Asked Questions

What is the IUPAC name of 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol?
The IUPAC name of 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol (CID 67739154) is 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol?
The canonical SMILES for 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol is CC(C)(C)[Si](C)(C)OCCOC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(OCCO)c2ccoc2)C1.
What is the InChIKey of 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol?
The InChIKey is IDQNCJAWQFMOSA-MZOXRIGZSA-N. The full InChI is InChI=1S/C33H56O5Si/c1-30(2,3)39(6,7)38-21-20-36-26-10-14-31(4)24(22-26)8-9-27-28(31)11-15-32(5)29(27)12-16-33(32,37-19-17-34)25-13-18-35-23-25/h13,18,23-24,26-29,34H,8-12,14-17,19-22H2,1-7H3/t24?,26?,27-,28-,29+,31+,32+,33?/m1/s1.
What are the key properties of 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol?
2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol has a molecular weight of 560.89 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol is sourced from PubChem (CID 67739154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).