(3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol

C21H32O3 — CID 44542344

IUPAC(3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21O[C@H]1CO
InChIInChI=1S/C21H32O3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20)18(12-22)24-21/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15+,16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyFMOHTQBFGJULLE-OCHQKFOUSA-N
MW332.48 g/mol
LogP3.44
Rot. Bonds1

About (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol

(3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol (PubChem CID 44542344) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol.

Molecular Properties

Compound Name(3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
PubChem CID44542344
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21O[C@H]1CO
InChIInChI=1S/C21H32O3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20)18(12-22)24-21/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15+,16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyFMOHTQBFGJULLE-OCHQKFOUSA-N
XLogP3.44
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
The IUPAC name of (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol (CID 44542344) is (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol.
What is the SMILES notation for (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
The canonical SMILES for (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21O[C@H]1CO.
What is the InChIKey of (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
The InChIKey is FMOHTQBFGJULLE-OCHQKFOUSA-N. The full InChI is InChI=1S/C21H32O3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20)18(12-22)24-21/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15+,16-,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
(3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol has a molecular weight of 332.48 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,8R,9S,10R,13S,14S,17S)-3'-(hydroxymethyl)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol is sourced from PubChem (CID 44542344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).