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

C28H50O3Si — CID 169292531

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C5CO5)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H50O3Si/c1-18(31-32(6,7)26(2,3)4)23-10-11-24-22-9-8-19-16-28(29,25-17-30-25)15-13-20(19)21(22)12-14-27(23,24)5/h18-25,29H,8-17H2,1-7H3/t18?,19-,20+,21-,22-,23-,24+,25?,27-,28-/m1/s1
InChIKeyVIWQDDKDWJJRHQ-XGGCFPNXSA-N
MW462.79 g/mol
LogP6.80
Rot. Bonds4

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

(3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169292531) has the molecular formula C28H50O3Si and a molecular weight of 462.79 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169292531
Molecular FormulaC28H50O3Si
Molecular Weight462.79 g/mol
Exact Mass462.35
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C5CO5)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H50O3Si/c1-18(31-32(6,7)26(2,3)4)23-10-11-24-22-9-8-19-16-28(29,25-17-30-25)15-13-20(19)21(22)12-14-27(23,24)5/h18-25,29H,8-17H2,1-7H3/t18?,19-,20+,21-,22-,23-,24+,25?,27-,28-/m1/s1
InChIKeyVIWQDDKDWJJRHQ-XGGCFPNXSA-N
XLogP6.80
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

(3S,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethenyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169292522
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
(2S,3S,5S,8R,9R,10S,13R,14S,17R)-2,3,13-trimethyl-17-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118919808
(3R,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426
(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 171643162
(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91697375
(8S,9S,10R,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 22875683
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178182832
(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118919804
1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol
CID 167407598
(3R,5S,8R,9R,10S,13S,14S,17R)-3,13-dimethyl-17-[(2R)-1-(triazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146628576
methyl (4R)-4-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139401253

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169292531) is (3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C5CO5)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is VIWQDDKDWJJRHQ-XGGCFPNXSA-N. The full InChI is InChI=1S/C28H50O3Si/c1-18(31-32(6,7)26(2,3)4)23-10-11-24-22-9-8-19-16-28(29,25-17-30-25)15-13-20(19)21(22)12-14-27(23,24)5/h18-25,29H,8-17H2,1-7H3/t18?,19-,20+,21-,22-,23-,24+,25?,27-,28-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 462.79 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-3-(oxiran-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169292531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).