(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol

C35H66O4Si — CID 176656826

IUPAC(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](OCCO[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H66O4Si/c1-24(12-11-19-33(5,6)37)26-15-16-27-25-13-14-29-31(36)30(38-22-23-39-40(9,10)32(2,3)4)18-21-35(29,8)28(25)17-20-34(26,27)7/h24-31,36-37H,11-23H2,1-10H3/t24-,25+,26-,27+,28+,29+,30+,31-,34-,35-/m1/s1
InChIKeyINGIJAKCXOTJBC-LHKSBTMLSA-N
MW579.00 g/mol
LogP8.60
Rot. Bonds10

About (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol

(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol (PubChem CID 176656826) has the molecular formula C35H66O4Si and a molecular weight of 579.00 g/mol. Its IUPAC name is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol.

Molecular Properties

Compound Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
PubChem CID176656826
Molecular FormulaC35H66O4Si
Molecular Weight579.00 g/mol
Exact Mass578.47
IUPAC Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](OCCO[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H66O4Si/c1-24(12-11-19-33(5,6)37)26-15-16-27-25-13-14-29-31(36)30(38-22-23-39-40(9,10)32(2,3)4)18-21-35(29,8)28(25)17-20-34(26,27)7/h24-31,36-37H,11-23H2,1-10H3/t24-,25+,26-,27+,28+,29+,30+,31-,34-,35-/m1/s1
InChIKeyINGIJAKCXOTJBC-LHKSBTMLSA-N
XLogP8.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.00
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176746853
tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane
CID 67788441
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
tert-butyl-[[(3S,10S,13R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 135018535
17-(5-hydroxy-5-methylhexan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 78091681
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451625
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169103282
(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 176656880
(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169089578
tert-butyl-[2-[(8S,9S,10R,13S,14S,17R)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-dimethylsilane
CID 67926895
tert-butyl-dimethyl-[(4R)-4-[(3S,5S,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexoxy]silane
CID 167569607

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol?
The IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol (CID 176656826) is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol.
What is the SMILES notation for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol?
The canonical SMILES for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](OCCO[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol?
The InChIKey is INGIJAKCXOTJBC-LHKSBTMLSA-N. The full InChI is InChI=1S/C35H66O4Si/c1-24(12-11-19-33(5,6)37)26-15-16-27-25-13-14-29-31(36)30(38-22-23-39-40(9,10)32(2,3)4)18-21-35(29,8)28(25)17-20-34(26,27)7/h24-31,36-37H,11-23H2,1-10H3/t24-,25+,26-,27+,28+,29+,30+,31-,34-,35-/m1/s1.
What are the key properties of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol?
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol has a molecular weight of 579.00 g/mol, XLogP of 8.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol is sourced from PubChem (CID 176656826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).