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

C23H35NO2 — CID 71246953

IUPAC(3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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)C3CC[C@]4(C)C(c5ccon5)CCC4C3CC[C@H]2C1
InChIInChI=1S/C23H35NO2/c1-21(25)11-12-22(2)15(14-21)4-5-16-17-6-7-19(20-9-13-26-24-20)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-/m0/s1
InChIKeyJZECESCKGJGLOO-FWAMOXCMSA-N
MW357.54 g/mol
LogP5.55
Rot. Bonds1

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

(3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 71246953) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID71246953
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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)C3CC[C@]4(C)C(c5ccon5)CCC4C3CC[C@H]2C1
InChIInChI=1S/C23H35NO2/c1-21(25)11-12-22(2)15(14-21)4-5-16-17-6-7-19(20-9-13-26-24-20)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-/m0/s1
InChIKeyJZECESCKGJGLOO-FWAMOXCMSA-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,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 86719951
(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
(3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134175168
(3R,5S,8R,9S,10S,13S,14S,17S)-17-amino-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134175181
(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
(3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 160770193
(3S,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 161385865
(3R,5S,8R,9S,10S,13S,14S)-17-(hydroxyiminomethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154258411
1,3-benzodioxol-5-yl-[(3R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone
CID 155180614
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989

Frequently Asked Questions

What is the IUPAC name of (3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 71246953) is (3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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)C3CC[C@]4(C)C(c5ccon5)CCC4C3CC[C@H]2C1.
What is the InChIKey of (3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is JZECESCKGJGLOO-FWAMOXCMSA-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(20-9-13-26-24-20)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-/m0/s1.
What are the key properties of (3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-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 71246953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).