(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

C23H31NO3 — CID 89005699

IUPAC(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
SMILES[H]/N=C1/C=C2C(O)CC3C(CC[C@@]4(CC)C3C3CC3[C@@]43CCC(=O)O3)[C@H]2CC1
InChIInChI=1S/C23H31NO3/c1-2-22-7-5-14-13-4-3-12(24)9-15(13)19(25)11-16(14)21(22)17-10-18(17)23(22)8-6-20(26)27-23/h9,13-14,16-19,21,24-25H,2-8,10-11H2,1H3/b24-12+/t13-,14?,16?,17?,18?,19?,21?,22+,23+/m1/s1
InChIKeyXJKOFJQSJDUOLM-RHUYUGCBSA-N
MW369.51 g/mol
LogP3.87
Rot. Bonds1

About (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

(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 (PubChem CID 89005699) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89005699
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(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
SMILES[H]/N=C1/C=C2C(O)CC3C(CC[C@@]4(CC)C3C3CC3[C@@]43CCC(=O)O3)[C@H]2CC1
InChIInChI=1S/C23H31NO3/c1-2-22-7-5-14-13-4-3-12(24)9-15(13)19(25)11-16(14)21(22)17-10-18(17)23(22)8-6-20(26)27-23/h9,13-14,16-19,21,24-25H,2-8,10-11H2,1H3/b24-12+/t13-,14?,16?,17?,18?,19?,21?,22+,23+/m1/s1
InChIKeyXJKOFJQSJDUOLM-RHUYUGCBSA-N
XLogP3.87
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1/C=C2C(O)CC3C(CC[C@@]4(CC)C3C3CC3[C@@]43CCC(=O)O3)[C@H]2CC1.
What is the InChIKey of (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?
The InChIKey is XJKOFJQSJDUOLM-RHUYUGCBSA-N. The full InChI is InChI=1S/C23H31NO3/c1-2-22-7-5-14-13-4-3-12(24)9-15(13)19(25)11-16(14)21(22)17-10-18(17)23(22)8-6-20(26)27-23/h9,13-14,16-19,21,24-25H,2-8,10-11H2,1H3/b24-12+/t13-,14?,16?,17?,18?,19?,21?,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.51 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89005699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).