(3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol

C22H37NO2 — CID 99576225

IUPAC(3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol
SMILESCN1CCO[C@@]12CC[C@@]1(C)[C@H](CC[C@@H]3[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@H]31)C2
InChIInChI=1S/C22H37NO2/c1-20-10-11-22(23(3)12-13-25-22)14-15(20)4-5-16-17-6-7-19(24)21(17,2)9-8-18(16)20/h15-19,24H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+,22-/m1/s1
InChIKeyZCHJSKRKWQBWAB-RVDICAHYSA-N
MW347.54 g/mol
LogP4.05
Rot. Bonds

About (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol

(3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol (PubChem CID 99576225) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol
PubChem CID99576225
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name(3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol
SMILESCN1CCO[C@@]12CC[C@@]1(C)[C@H](CC[C@@H]3[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@H]31)C2
InChIInChI=1S/C22H37NO2/c1-20-10-11-22(23(3)12-13-25-22)14-15(20)4-5-16-17-6-7-19(24)21(17,2)9-8-18(16)20/h15-19,24H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+,22-/m1/s1
InChIKeyZCHJSKRKWQBWAB-RVDICAHYSA-N
XLogP4.05
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol with MolForge

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Related Compounds

(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
(5S,8R,9S,10S,13S,14S,17S)-3'-hydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol
CID 154804300
3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3950309
1-[(3S,5S,10S,13S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 2754122
(5S,10S,13S,17S)-3-[2-[(5S,10S,13S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2754185
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-thiirane]-17-ol
CID 25423307
(3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124916609
(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 124910877
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol (CID 99576225) is (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol is CN1CCO[C@@]12CC[C@@]1(C)[C@H](CC[C@@H]3[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@H]31)C2.
What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol?
The InChIKey is ZCHJSKRKWQBWAB-RVDICAHYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-20-10-11-22(23(3)12-13-25-22)14-15(20)4-5-16-17-6-7-19(24)21(17,2)9-8-18(16)20/h15-19,24H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+,22-/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol?
(3R,5R,8R,9S,10S,13S,14S,17S)-3',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol has a molecular weight of 347.54 g/mol, XLogP of 4.05, 0 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-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol is sourced from PubChem (CID 99576225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).