(3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]

C21H32O — CID 25422316

IUPAC(3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]
SMILESCC1(C)CCC2=C1CC[C@H]1[C@H]2CC[C@@H]2C[C@]3(CC[C@@]21C)CO3
InChIInChI=1S/C21H32O/c1-19(2)9-8-16-15-5-4-14-12-21(13-22-21)11-10-20(14,3)18(15)7-6-17(16)19/h14-15,18H,4-13H2,1-3H3/t14-,15+,18+,20+,21-/m1/s1
InChIKeyYFLXUZAVNAHBJJ-GSRRLNBZSA-N
MW300.49 g/mol
LogP5.50
Rot. Bonds

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

(3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane] (PubChem CID 25422316) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane].

Molecular Properties

Compound Name(3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]
PubChem CID25422316
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]
SMILESCC1(C)CCC2=C1CC[C@H]1[C@H]2CC[C@@H]2C[C@]3(CC[C@@]21C)CO3
InChIInChI=1S/C21H32O/c1-19(2)9-8-16-15-5-4-14-12-21(13-22-21)11-10-20(14,3)18(15)7-6-17(16)19/h14-15,18H,4-13H2,1-3H3/t14-,15+,18+,20+,21-/m1/s1
InChIKeyYFLXUZAVNAHBJJ-GSRRLNBZSA-N
XLogP5.50
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5R,8R,9S,10R)-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868190
[(Z)-1-[(5S,8R,9R,10S)-10,17,17-trimethyl-4,5,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethylideneamino]urea
CID 7329244
17-(hydroxymethyl)-2,10,17-trimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163179103
(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-propylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
CID 124898204
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-propylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
CID 7076163
(8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 132544870
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4'-oxetane]-2',17-dione
CID 11809684
(8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 142612869
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 134938157
CID 44582606
CID 44582606
(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-(oxiran-2-ylmethyl)spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
CID 11729097

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]?
The IUPAC name of (3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane] (CID 25422316) is (3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane].
What is the SMILES notation for (3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]?
The canonical SMILES for (3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane] is CC1(C)CCC2=C1CC[C@H]1[C@H]2CC[C@@H]2C[C@]3(CC[C@@]21C)CO3.
What is the InChIKey of (3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]?
The InChIKey is YFLXUZAVNAHBJJ-GSRRLNBZSA-N. The full InChI is InChI=1S/C21H32O/c1-19(2)9-8-16-15-5-4-14-12-21(13-22-21)11-10-20(14,3)18(15)7-6-17(16)19/h14-15,18H,4-13H2,1-3H3/t14-,15+,18+,20+,21-/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]?
(3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane] has a molecular weight of 300.49 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane] is sourced from PubChem (CID 25422316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).