(1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione

C22H23NO7 — CID 156581440

IUPAC(1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione
SMILESCC[C@H]1C=CC(=O)[C@]12O[C@@]1(C(=O)N[C@@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@H]2C
InChIInChI=1S/C22H23NO7/c1-4-14-10-11-15(24)20(14)12(2)16(25)21(30-20)18(27)22(29-3,23-19(21)28)17(26)13-8-6-5-7-9-13/h5-12,14,18,27H,4H2,1-3H3,(H,23,28)/t12-,14+,18-,20-,21+,22-/m1/s1
InChIKeyUUQBLSTUKNFCFG-ZFQUGFSCSA-N
MW413.43 g/mol
LogP0.58
Rot. Bonds4

About (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione

(1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione (PubChem CID 156581440) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione.

Molecular Properties

Compound Name(1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione
PubChem CID156581440
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name(1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione
SMILESCC[C@H]1C=CC(=O)[C@]12O[C@@]1(C(=O)N[C@@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@H]2C
InChIInChI=1S/C22H23NO7/c1-4-14-10-11-15(24)20(14)12(2)16(25)21(30-20)18(27)22(29-3,23-19(21)28)17(26)13-8-6-5-7-9-13/h5-12,14,18,27H,4H2,1-3H3,(H,23,28)/t12-,14+,18-,20-,21+,22-/m1/s1
InChIKeyUUQBLSTUKNFCFG-ZFQUGFSCSA-N
XLogP0.58
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione?
The IUPAC name of (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione (CID 156581440) is (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione.
What is the SMILES notation for (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione?
The canonical SMILES for (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione is CC[C@H]1C=CC(=O)[C@]12O[C@@]1(C(=O)N[C@@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@H]2C.
What is the InChIKey of (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione?
The InChIKey is UUQBLSTUKNFCFG-ZFQUGFSCSA-N. The full InChI is InChI=1S/C22H23NO7/c1-4-14-10-11-15(24)20(14)12(2)16(25)21(30-20)18(27)22(29-3,23-19(21)28)17(26)13-8-6-5-7-9-13/h5-12,14,18,27H,4H2,1-3H3,(H,23,28)/t12-,14+,18-,20-,21+,22-/m1/s1.
What are the key properties of (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione?
(1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione has a molecular weight of 413.43 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,10S,11R,13S)-10-benzoyl-1-ethyl-11-hydroxy-10-methoxy-13-methyl-6-oxa-9-azadispiro[4.1.47.25]tridec-2-ene-4,8,12-trione is sourced from PubChem (CID 156581440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).