(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

C26H43NO2Si — CID 86719951

IUPAC(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
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc([Si](C)(C)C)on4)CC[C@@H]32)C1
InChIInChI=1S/C26H43NO2Si/c1-24(28)13-14-25(2)17(16-24)7-8-18-19-9-10-21(26(19,3)12-11-20(18)25)22-15-23(29-27-22)30(4,5)6/h15,17-21,28H,7-14,16H2,1-6H3/t17-,18-,19-,20-,21+,24+,25-,26-/m0/s1
InChIKeyRDTKKSHMJZRWTB-CPLYLXHJSA-N
MW429.72 g/mol
LogP6.10
Rot. Bonds2

About (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

(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 (PubChem CID 86719951) has the molecular formula C26H43NO2Si and a molecular weight of 429.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86719951
Molecular FormulaC26H43NO2Si
Molecular Weight429.72 g/mol
Exact Mass429.31
IUPAC Name(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
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc([Si](C)(C)C)on4)CC[C@@H]32)C1
InChIInChI=1S/C26H43NO2Si/c1-24(28)13-14-25(2)17(16-24)7-8-18-19-9-10-21(26(19,3)12-11-20(18)25)22-15-23(29-27-22)30(4,5)6/h15,17-21,28H,7-14,16H2,1-6H3/t17-,18-,19-,20-,21+,24+,25-,26-/m0/s1
InChIKeyRDTKKSHMJZRWTB-CPLYLXHJSA-N
XLogP6.10
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.72
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc([Si](C)(C)C)on4)CC[C@@H]32)C1.
What is the InChIKey of (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?
The InChIKey is RDTKKSHMJZRWTB-CPLYLXHJSA-N. The full InChI is InChI=1S/C26H43NO2Si/c1-24(28)13-14-25(2)17(16-24)7-8-18-19-9-10-21(26(19,3)12-11-20(18)25)22-15-23(29-27-22)30(4,5)6/h15,17-21,28H,7-14,16H2,1-6H3/t17-,18-,19-,20-,21+,24+,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.72 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86719951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).