(8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol

C33H52O2Si — CID 71617064

IUPAC(8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=C1C[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C33H52O2Si/c1-11-35-27-14-16-31(9)26(21-27)12-13-28-29(31)15-17-32(10)30(28)20-25(8)33(32,34)18-19-36(22(2)3,23(4)5)24(6)7/h12,21-24,28-30,34H,8,11,13-17,20H2,1-7,9-10H3/t28-,29+,30+,31+,32+,33+/m1/s1
InChIKeyUDCVRANLIJFPDS-IZSHHDSDSA-N
MW508.86 g/mol
LogP8.60
Rot. Bonds5

About (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 71617064) has the molecular formula C33H52O2Si and a molecular weight of 508.86 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID71617064
Molecular FormulaC33H52O2Si
Molecular Weight508.86 g/mol
Exact Mass508.37
IUPAC Name(8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=C1C[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C33H52O2Si/c1-11-35-27-14-16-31(9)26(21-27)12-13-28-29(31)15-17-32(10)30(28)20-25(8)33(32,34)18-19-36(22(2)3,23(4)5)24(6)7/h12,21-24,28-30,34H,8,11,13-17,20H2,1-7,9-10H3/t28-,29+,30+,31+,32+,33+/m1/s1
InChIKeyUDCVRANLIJFPDS-IZSHHDSDSA-N
XLogP8.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.86
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethyl-3'-methylidenespiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
CID 67673841
(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 73212112
[(2S)-2-[(17R)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 137428917
[(8R,9S,10R,13S,14S,15S)-3-ethoxy-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 68560180
(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 18604953
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 56607233
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 71617064) is (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol is C=C1C[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is UDCVRANLIJFPDS-IZSHHDSDSA-N. The full InChI is InChI=1S/C33H52O2Si/c1-11-35-27-14-16-31(9)26(21-27)12-13-28-29(31)15-17-32(10)30(28)20-25(8)33(32,34)18-19-36(22(2)3,23(4)5)24(6)7/h12,21-24,28-30,34H,8,11,13-17,20H2,1-7,9-10H3/t28-,29+,30+,31+,32+,33+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 508.86 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 71617064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).