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

C30H23N3O7 — CID 102213359

IUPAC(1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one
SMILESCC(=O)N1C(=O)C2(O[C@@]34O[C@@H]5O[C@@](C)(N=C5c5ccccc5)O[C@@]23c2ccccc2N4C(C)=O)c2ccccc21
InChIInChI=1S/C30H23N3O7/c1-17(34)32-22-15-9-7-13-20(22)28(26(32)36)29-21-14-8-10-16-23(21)33(18(2)35)30(29,40-28)38-25-24(19-11-5-4-6-12-19)31-27(3,37-25)39-29/h4-16,25H,1-3H3/t25-,27+,28?,29-,30-/m0/s1
InChIKeySARUSXSAFFGCSG-BIORGNTNSA-N
MW537.53 g/mol
LogP3.29
Rot. Bonds1

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

(1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one (PubChem CID 102213359) has the molecular formula C30H23N3O7 and a molecular weight of 537.53 g/mol. Its IUPAC name is (1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-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,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one
PubChem CID102213359
Molecular FormulaC30H23N3O7
Molecular Weight537.53 g/mol
Exact Mass537.15
IUPAC Name(1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one
SMILESCC(=O)N1C(=O)C2(O[C@@]34O[C@@H]5O[C@@](C)(N=C5c5ccccc5)O[C@@]23c2ccccc2N4C(C)=O)c2ccccc21
InChIInChI=1S/C30H23N3O7/c1-17(34)32-22-15-9-7-13-20(22)28(26(32)36)29-21-14-8-10-16-23(21)33(18(2)35)30(29,40-28)38-25-24(19-11-5-4-6-12-19)31-27(3,37-25)39-29/h4-16,25H,1-3H3/t25-,27+,28?,29-,30-/m0/s1
InChIKeySARUSXSAFFGCSG-BIORGNTNSA-N
XLogP3.29
TPSA106.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-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,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-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,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one (CID 102213359) is (1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-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,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-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,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one is CC(=O)N1C(=O)C2(O[C@@]34O[C@@H]5O[C@@](C)(N=C5c5ccccc5)O[C@@]23c2ccccc2N4C(C)=O)c2ccccc21.
What is the InChIKey of (1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one?
The InChIKey is SARUSXSAFFGCSG-BIORGNTNSA-N. The full InChI is InChI=1S/C30H23N3O7/c1-17(34)32-22-15-9-7-13-20(22)28(26(32)36)29-21-14-8-10-16-23(21)33(18(2)35)30(29,40-28)38-25-24(19-11-5-4-6-12-19)31-27(3,37-25)39-29/h4-16,25H,1-3H3/t25-,27+,28?,29-,30-/m0/s1.
What are the key properties of (1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-diazapentacyclo[7.6.2.111,14.01,9.02,7]octadeca-2,4,6,12-tetraene-16,3'-indole]-2'-one?
(1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-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 537.53 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11S,14S)-1',8-diacetyl-14-methyl-12-phenylspiro[10,15,17,18-tetraoxa-8,13-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 102213359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).