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

C26H41NO3 — CID 71251249

IUPAC(3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)c1cc([C@H]2CCC3C4CCC5C[C@](C)(O)CC[C@]5(C)C4CC[C@@]32C)no1
InChIInChI=1S/C26H41NO3/c1-23(2,28)22-14-21(27-30-22)20-9-8-18-17-7-6-16-15-24(3,29)12-13-25(16,4)19(17)10-11-26(18,20)5/h14,16-20,28-29H,6-13,15H2,1-5H3/t16?,17?,18?,19?,20-,24-,25+,26+/m1/s1
InChIKeyUPOMLRCKOMVUFO-ZAYRXWPQSA-N
MW415.62 g/mol
LogP5.78
Rot. Bonds2

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

(3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 71251249) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is (3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID71251249
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name(3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)c1cc([C@H]2CCC3C4CCC5C[C@](C)(O)CC[C@]5(C)C4CC[C@@]32C)no1
InChIInChI=1S/C26H41NO3/c1-23(2,28)22-14-21(27-30-22)20-9-8-18-17-7-6-16-15-24(3,29)12-13-25(16,4)19(17)10-11-26(18,20)5/h14,16-20,28-29H,6-13,15H2,1-5H3/t16?,17?,18?,19?,20-,24-,25+,26+/m1/s1
InChIKeyUPOMLRCKOMVUFO-ZAYRXWPQSA-N
XLogP5.78
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-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,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 71251249) is (3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-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,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)(O)c1cc([C@H]2CCC3C4CCC5C[C@](C)(O)CC[C@]5(C)C4CC[C@@]32C)no1.
What is the InChIKey of (3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is UPOMLRCKOMVUFO-ZAYRXWPQSA-N. The full InChI is InChI=1S/C26H41NO3/c1-23(2,28)22-14-21(27-30-22)20-9-8-18-17-7-6-16-15-24(3,29)12-13-25(16,4)19(17)10-11-26(18,20)5/h14,16-20,28-29H,6-13,15H2,1-5H3/t16?,17?,18?,19?,20-,24-,25+,26+/m1/s1.
What are the key properties of (3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 415.62 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71251249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).