(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

C23H29NO3 — CID 143827754

IUPAC(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
SMILES[H]/N=C1/C=C2C(CC1)C1CC[C@@]3(C)C(C1C[C@H]2CO)C1CC1[C@@]31C=CC(=O)O1
InChIInChI=1S/C23H29NO3/c1-22-6-4-15-14-3-2-13(24)9-16(14)12(11-25)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)27-23/h5,7,9,12,14-15,17-19,21,24-25H,2-4,6,8,10-11H2,1H3/b24-13+/t12-,14?,15?,17?,18?,19?,21?,22-,23-/m0/s1
InChIKeySVHFJUZOPVYERE-GCRAIDIZSA-N
MW367.49 g/mol
LogP3.50
Rot. Bonds1

About (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

(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 (PubChem CID 143827754) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143827754
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(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
SMILES[H]/N=C1/C=C2C(CC1)C1CC[C@@]3(C)C(C1C[C@H]2CO)C1CC1[C@@]31C=CC(=O)O1
InChIInChI=1S/C23H29NO3/c1-22-6-4-15-14-3-2-13(24)9-16(14)12(11-25)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)27-23/h5,7,9,12,14-15,17-19,21,24-25H,2-4,6,8,10-11H2,1H3/b24-13+/t12-,14?,15?,17?,18?,19?,21?,22-,23-/m0/s1
InChIKeySVHFJUZOPVYERE-GCRAIDIZSA-N
XLogP3.50
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
CID 172984538
CID 172984538
(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,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
(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
(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
CID 58109792
CID 58109792
(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
(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'-ethyl-17'-hydroxy-14'-iminospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 89005699
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1/C=C2C(CC1)C1CC[C@@]3(C)C(C1C[C@H]2CO)C1CC1[C@@]31C=CC(=O)O1.
What is the InChIKey of (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?
The InChIKey is SVHFJUZOPVYERE-GCRAIDIZSA-N. The full InChI is InChI=1S/C23H29NO3/c1-22-6-4-15-14-3-2-13(24)9-16(14)12(11-25)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)27-23/h5,7,9,12,14-15,17-19,21,24-25H,2-4,6,8,10-11H2,1H3/b24-13+/t12-,14?,15?,17?,18?,19?,21?,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.49 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143827754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).