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

C21H36O2 — CID 130330233

IUPAC(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCOC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1
InChIInChI=1S/C21H36O2/c1-3-23-14-21(22)12-9-16-15(13-21)6-7-18-17(16)8-11-20(2)10-4-5-19(18)20/h15-19,22H,3-14H2,1-2H3/t15-,16-,17+,18+,19-,20-,21+/m0/s1
InChIKeyGIRDXLJSXIPPMF-WMKCGOMXSA-N
MW320.52 g/mol
LogP4.80
Rot. Bonds3

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

(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 130330233) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-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,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID130330233
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCOC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1
InChIInChI=1S/C21H36O2/c1-3-23-14-21(22)12-9-16-15(13-21)6-7-18-17(16)8-11-20(2)10-4-5-19(18)20/h15-19,22H,3-14H2,1-2H3/t15-,16-,17+,18+,19-,20-,21+/m0/s1
InChIKeyGIRDXLJSXIPPMF-WMKCGOMXSA-N
XLogP4.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-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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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-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,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 130330233) is (3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-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,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-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,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCOC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is GIRDXLJSXIPPMF-WMKCGOMXSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-23-14-21(22)12-9-16-15(13-21)6-7-18-17(16)8-11-20(2)10-4-5-19(18)20/h15-19,22H,3-14H2,1-2H3/t15-,16-,17+,18+,19-,20-,21+/m0/s1.
What are the key properties of (3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-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 320.52 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-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 130330233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).