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

C25H45IO2Si — CID 10530296

IUPAC(3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](I)CC[C@]32O)C1
InChIInChI=1S/C25H45IO2Si/c1-22(2,3)29(6,7)28-18-10-13-23(4)17(16-18)8-9-20-19(23)11-14-24(5)21(26)12-15-25(20,24)27/h17-21,27H,8-16H2,1-7H3/t17-,18+,19+,20-,21-,23+,24-,25+/m1/s1
InChIKeyQQTOTHWNAWKWEI-JWFPPJEZSA-N
MW532.62 g/mol
LogP7.34
Rot. Bonds2

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

(3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (PubChem CID 10530296) has the molecular formula C25H45IO2Si and a molecular weight of 532.62 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
PubChem CID10530296
Molecular FormulaC25H45IO2Si
Molecular Weight532.62 g/mol
Exact Mass532.22
IUPAC Name(3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](I)CC[C@]32O)C1
InChIInChI=1S/C25H45IO2Si/c1-22(2,3)29(6,7)28-18-10-13-23(4)17(16-18)8-9-20-19(23)11-14-24(5)21(26)12-15-25(20,24)27/h17-21,27H,8-16H2,1-7H3/t17-,18+,19+,20-,21-,23+,24-,25+/m1/s1
InChIKeyQQTOTHWNAWKWEI-JWFPPJEZSA-N
XLogP7.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 11729706
O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate
CID 10918701
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
1-O-[(5R,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] 4-O-propan-2-yl butanedioate
CID 174093596
4-[[(5R,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]-4-oxobutanoic acid
CID 174093594
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
(4-iodocyclohexyl) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 10101222
(3S,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-methylidene-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53305182
3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
(1R)-1-[(3S,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]-1-(1,3-dithian-2-yl)ethanol
CID 102080917
1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 90374077
[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 138453850

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The IUPAC name of (3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (CID 10530296) is (3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.
What is the SMILES notation for (3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The canonical SMILES for (3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](I)CC[C@]32O)C1.
What is the InChIKey of (3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The InChIKey is QQTOTHWNAWKWEI-JWFPPJEZSA-N. The full InChI is InChI=1S/C25H45IO2Si/c1-22(2,3)29(6,7)28-18-10-13-23(4)17(16-18)8-9-20-19(23)11-14-24(5)21(26)12-15-25(20,24)27/h17-21,27H,8-16H2,1-7H3/t17-,18+,19+,20-,21-,23+,24-,25+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
(3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol has a molecular weight of 532.62 g/mol, XLogP of 7.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 10530296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).