(3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C23H35NO2 — CID 122452657

IUPAC(3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccno4)CC[C@@H]32)C1
InChIInChI=1S/C23H35NO2/c1-21(25)11-12-22(2)15(14-21)4-5-16-17-6-7-19(20-9-13-24-26-20)23(17,3)10-8-18(16)22/h9,13,15-19,25H,4-8,10-12,14H2,1-3H3/t15-,16+,17+,18+,19-,21-,22+,23+/m1/s1
InChIKeyMYKTXJSIWSEOPB-HWLWJOIDSA-N
MW357.54 g/mol
LogP5.55
Rot. Bonds1

About (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 122452657) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID122452657
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccno4)CC[C@@H]32)C1
InChIInChI=1S/C23H35NO2/c1-21(25)11-12-22(2)15(14-21)4-5-16-17-6-7-19(20-9-13-24-26-20)23(17,3)10-8-18(16)22/h9,13,15-19,25H,4-8,10-12,14H2,1-3H3/t15-,16+,17+,18+,19-,21-,22+,23+/m1/s1
InChIKeyMYKTXJSIWSEOPB-HWLWJOIDSA-N
XLogP5.55
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 122452657) is (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccno4)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is MYKTXJSIWSEOPB-HWLWJOIDSA-N. The full InChI is InChI=1S/C23H35NO2/c1-21(25)11-12-22(2)15(14-21)4-5-16-17-6-7-19(20-9-13-24-26-20)23(17,3)10-8-18(16)22/h9,13,15-19,25H,4-8,10-12,14H2,1-3H3/t15-,16+,17+,18+,19-,21-,22+,23+/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 357.54 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-5-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 122452657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).