(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione

C23H28O4 — CID 58109805

IUPAC(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H](CO)C4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@@]21C=CC(=O)O1
InChIInChI=1S/C23H28O4/c1-22-6-4-15-14-3-2-13(25)9-16(14)12(11-24)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)27-23/h5,7,9,12,14-15,17-19,21,24H,2-4,6,8,10-11H2,1H3/t12-,14+,15+,17+,18+,19-,21+,22-,23-/m0/s1
InChIKeyBTZSJAMWNDOUDT-OBZWHCJZSA-N
MW368.47 g/mol
LogP3.05
Rot. Bonds1

About (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione

(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione (PubChem CID 58109805) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione.

Molecular Properties

Compound Name(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
PubChem CID58109805
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H](CO)C4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@@]21C=CC(=O)O1
InChIInChI=1S/C23H28O4/c1-22-6-4-15-14-3-2-13(25)9-16(14)12(11-24)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)27-23/h5,7,9,12,14-15,17-19,21,24H,2-4,6,8,10-11H2,1H3/t12-,14+,15+,17+,18+,19-,21+,22-,23-/m0/s1
InChIKeyBTZSJAMWNDOUDT-OBZWHCJZSA-N
XLogP3.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione with MolForge

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Related Compounds

(5S,7'S,17'R)-17'-(hydroxymethyl)-14'-imino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 143827754
(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
(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
CID 172984538
CID 172984538
(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109811
(5S,7'S,11'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109813
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115316
(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 58109791
(5S,7'E,10'R,14'S)-7'-hydroxyimino-14'-methylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2-one
CID 58109787
CID 58109792
CID 58109792
(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 58115366
(4'R,5S,14'S,16'S,18'S)-10',14'-dimethylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2,7'-dione
CID 70822293

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione?
The IUPAC name of (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione (CID 58109805) is (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione.
What is the SMILES notation for (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione?
The canonical SMILES for (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione is C[C@]12CC[C@H]3[C@@H](C[C@@H](CO)C4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@@]21C=CC(=O)O1.
What is the InChIKey of (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione?
The InChIKey is BTZSJAMWNDOUDT-OBZWHCJZSA-N. The full InChI is InChI=1S/C23H28O4/c1-22-6-4-15-14-3-2-13(25)9-16(14)12(11-24)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)27-23/h5,7,9,12,14-15,17-19,21,24H,2-4,6,8,10-11H2,1H3/t12-,14+,15+,17+,18+,19-,21+,22-,23-/m0/s1.
What are the key properties of (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione?
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione has a molecular weight of 368.47 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione is sourced from PubChem (CID 58109805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).