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

C23H32O3 — CID 163806147

IUPAC(13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCC1C2C3CCC4=CC(=O)CCC4C3CC[C@]2(C)[C@]2(CCC(=O)O2)[C@@H]1C
InChIInChI=1S/C23H32O3/c1-13-14(2)23(11-9-20(25)26-23)22(3)10-8-18-17-7-5-16(24)12-15(17)4-6-19(18)21(13)22/h12-14,17-19,21H,4-11H2,1-3H3/t13?,14-,17?,18?,19?,21?,22+,23+/m1/s1
InChIKeyNJFBSGLPHGXDOJ-WPUHNXKOSA-N
MW356.51 g/mol
LogP4.70
Rot. Bonds

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

(13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 163806147) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID163806147
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCC1C2C3CCC4=CC(=O)CCC4C3CC[C@]2(C)[C@]2(CCC(=O)O2)[C@@H]1C
InChIInChI=1S/C23H32O3/c1-13-14(2)23(11-9-20(25)26-23)22(3)10-8-18-17-7-5-16(24)12-15(17)4-6-19(18)21(13)22/h12-14,17-19,21H,4-11H2,1-3H3/t13?,14-,17?,18?,19?,21?,22+,23+/m1/s1
InChIKeyNJFBSGLPHGXDOJ-WPUHNXKOSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5S,7'S,18'S)-18'-cyclopropyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612712
(1'R,2'R,3'R,5S,5'R,7'S,10'S,11'R)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 42642633
(5S,7'S,11'R)-18'-cyclopropyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione;(5S,7'S,11'R)-7',18'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione;(5S,7'S,11'R)-18'-ethenyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione;(5S,7'S,11'R)-18'-ethyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione;(5S,7'S,11'R)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 160845376
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R)-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092603
(5S,7'S,17'R)-17'-(hydroxymethyl)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612698
(5'R,8R,9S,10R,13S,14S,17S)-5',13-dimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3,3'-dione
CID 101105926
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393

Frequently Asked Questions

What is the IUPAC name of (13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 163806147) is (13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is CC1C2C3CCC4=CC(=O)CCC4C3CC[C@]2(C)[C@]2(CCC(=O)O2)[C@@H]1C.
What is the InChIKey of (13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is NJFBSGLPHGXDOJ-WPUHNXKOSA-N. The full InChI is InChI=1S/C23H32O3/c1-13-14(2)23(11-9-20(25)26-23)22(3)10-8-18-17-7-5-16(24)12-15(17)4-6-19(18)21(13)22/h12-14,17-19,21H,4-11H2,1-3H3/t13?,14-,17?,18?,19?,21?,22+,23+/m1/s1.
What are the key properties of (13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 356.51 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 163806147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).