4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane

C29H48O2Si — CID 54248031

IUPAC4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane
SMILESC=C(CCC[17O][Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@@H]4[C@H]3CC[C@]12CC
InChIInChI=1S/C29H48O2Si/c1-7-29-18-17-25-24-14-12-23(30-8-2)20-22(24)11-13-26(25)28(29)16-15-27(29)21(3)10-9-19-31-32(4,5)6/h11,20,24-28H,3,7-10,12-19H2,1-2,4-6H3/t24-,25+,26+,27+,28-,29+/m0/s1/i31+1
InChIKeyQURRWPQBIYQMTA-WDEQVOEOSA-N
MW457.79 g/mol
LogP8.28
Rot. Bonds9

About 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane

4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane (PubChem CID 54248031) has the molecular formula C29H48O2Si and a molecular weight of 457.79 g/mol. Its IUPAC name is 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane.

Molecular Properties

Compound Name4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane
PubChem CID54248031
Molecular FormulaC29H48O2Si
Molecular Weight457.79 g/mol
Exact Mass457.35
IUPAC Name4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane
SMILESC=C(CCC[17O][Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@@H]4[C@H]3CC[C@]12CC
InChIInChI=1S/C29H48O2Si/c1-7-29-18-17-25-24-14-12-23(30-8-2)20-22(24)11-13-26(25)28(29)16-15-27(29)21(3)10-9-19-31-32(4,5)6/h11,20,24-28H,3,7-10,12-19H2,1-2,4-6H3/t24-,25+,26+,27+,28-,29+/m0/s1/i31+1
InChIKeyQURRWPQBIYQMTA-WDEQVOEOSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.79
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane with MolForge

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Related Compounds

(13S,17R)-3-ethoxy-13-ethyl-17-ethynyl-17-prop-1-en-2-yloxy-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 121231015
[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 125124475
(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one
CID 10883074
3-ethoxy-13-ethyl-11,17-dimethyl-17-nitroso-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-ol
CID 166716148
(8R,13S,17R)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118982456
(8R,13S)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118946178
[(10R,13S)-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 142104907
1-[(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 10937244
(1R,2R,3S,5S,6S,7S,10S,11R)-7-ethyl-14-methoxy-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
CID 67546891
[(8R,9S,10R,13S,14S,17R)-17-acetyl-3-methoxy-13-methyl-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 155426709
(13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 157117747
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 88641931

Frequently Asked Questions

What is the IUPAC name of 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane?
The IUPAC name of 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane (CID 54248031) is 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane.
What is the SMILES notation for 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane?
The canonical SMILES for 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane is C=C(CCC[17O][Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@@H]4[C@H]3CC[C@]12CC.
What is the InChIKey of 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane?
The InChIKey is QURRWPQBIYQMTA-WDEQVOEOSA-N. The full InChI is InChI=1S/C29H48O2Si/c1-7-29-18-17-25-24-14-12-23(30-8-2)20-22(24)11-13-26(25)28(29)16-15-27(29)21(3)10-9-19-31-32(4,5)6/h11,20,24-28H,3,7-10,12-19H2,1-2,4-6H3/t24-,25+,26+,27+,28-,29+/m0/s1/i31+1.
What are the key properties of 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane?
4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane has a molecular weight of 457.79 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane is sourced from PubChem (CID 54248031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).