(1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one

C31H25N3O7 — CID 50899985

IUPAC(1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one
SMILESCC[C@@]12N=C(c3ccccc3)[C@@H](O1)O[C@]13c4ccccc4N(C(C)=O)[C@@]1(O2)O[C@]31C(=O)N(C(C)=O)c2ccccc21
InChIInChI=1S/C31H25N3O7/c1-4-28-32-25(20-12-6-5-7-13-20)26(38-28)39-30-22-15-9-11-17-24(22)34(19(3)36)31(30,40-28)41-29(30)21-14-8-10-16-23(21)33(18(2)35)27(29)37/h5-17,26H,4H2,1-3H3/t26-,28+,29+,30-,31-/m0/s1
InChIKeyAZGKGMPPDFQURF-XUIYDDGGSA-N
MW551.56 g/mol
LogP3.68
Rot. Bonds2

About (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one

(1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one (PubChem CID 50899985) has the molecular formula C31H25N3O7 and a molecular weight of 551.56 g/mol. Its IUPAC name is (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one
PubChem CID50899985
Molecular FormulaC31H25N3O7
Molecular Weight551.56 g/mol
Exact Mass551.17
IUPAC Name(1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one
SMILESCC[C@@]12N=C(c3ccccc3)[C@@H](O1)O[C@]13c4ccccc4N(C(C)=O)[C@@]1(O2)O[C@]31C(=O)N(C(C)=O)c2ccccc21
InChIInChI=1S/C31H25N3O7/c1-4-28-32-25(20-12-6-5-7-13-20)26(38-28)39-30-22-15-9-11-17-24(22)34(19(3)36)31(30,40-28)41-29(30)21-14-8-10-16-23(21)33(18(2)35)27(29)37/h5-17,26H,4H2,1-3H3/t26-,28+,29+,30-,31-/m0/s1
InChIKeyAZGKGMPPDFQURF-XUIYDDGGSA-N
XLogP3.68
TPSA106.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one?
The IUPAC name of (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one (CID 50899985) is (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one.
What is the SMILES notation for (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one?
The canonical SMILES for (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one is CC[C@@]12N=C(c3ccccc3)[C@@H](O1)O[C@]13c4ccccc4N(C(C)=O)[C@@]1(O2)O[C@]31C(=O)N(C(C)=O)c2ccccc21.
What is the InChIKey of (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one?
The InChIKey is AZGKGMPPDFQURF-XUIYDDGGSA-N. The full InChI is InChI=1S/C31H25N3O7/c1-4-28-32-25(20-12-6-5-7-13-20)26(38-28)39-30-22-15-9-11-17-24(22)34(19(3)36)31(30,40-28)41-29(30)21-14-8-10-16-23(21)33(18(2)35)27(29)37/h5-17,26H,4H2,1-3H3/t26-,28+,29+,30-,31-/m0/s1.
What are the key properties of (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one?
(1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one has a molecular weight of 551.56 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11R,14R,16S)-1',8-diacetyl-11-ethyl-13-phenylspiro[10,15,17,18-tetraoxa-8,12-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one is sourced from PubChem (CID 50899985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).