(2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone

C34H43N5O6 — CID 118175872

IUPAC(2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C2CCCC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)CCCOC2
InChIInChI=1S/C34H43N5O6/c1-21-26-13-12-24-11-10-23(19-28(24)37-26)14-16-34(15-6-18-44-20-34)33(43)45-29(25-7-3-4-8-25)31(41)36-22(2)32(42)39-17-5-9-27(38-39)30(40)35-21/h10-14,16,19,21-22,25,27,29,38H,3-9,15,17-18,20H2,1-2H3,(H,35,40)(H,36,41)/b16-14+/t21-,22+,27+,29+,34?/m1/s1
InChIKeyFVQLHXRKEIHIGV-LZKCXZEXSA-N
MW617.75 g/mol
LogP3.34
Rot. Bonds1

About (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone (PubChem CID 118175872) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone
PubChem CID118175872
Molecular FormulaC34H43N5O6
Molecular Weight617.75 g/mol
Exact Mass617.32
IUPAC Name(2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C2CCCC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)CCCOC2
InChIInChI=1S/C34H43N5O6/c1-21-26-13-12-24-11-10-23(19-28(24)37-26)14-16-34(15-6-18-44-20-34)33(43)45-29(25-7-3-4-8-25)31(41)36-22(2)32(42)39-17-5-9-27(38-39)30(40)35-21/h10-14,16,19,21-22,25,27,29,38H,3-9,15,17-18,20H2,1-2H3,(H,35,40)(H,36,41)/b16-14+/t21-,22+,27+,29+,34?/m1/s1
InChIKeyFVQLHXRKEIHIGV-LZKCXZEXSA-N
XLogP3.34
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone (CID 118175872) is (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](C2CCCC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)CCCOC2.
What is the InChIKey of (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone?
The InChIKey is FVQLHXRKEIHIGV-LZKCXZEXSA-N. The full InChI is InChI=1S/C34H43N5O6/c1-21-26-13-12-24-11-10-23(19-28(24)37-26)14-16-34(15-6-18-44-20-34)33(43)45-29(25-7-3-4-8-25)31(41)36-22(2)32(42)39-17-5-9-27(38-39)30(40)35-21/h10-14,16,19,21-22,25,27,29,38H,3-9,15,17-18,20H2,1-2H3,(H,35,40)(H,36,41)/b16-14+/t21-,22+,27+,29+,34?/m1/s1.
What are the key properties of (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone has a molecular weight of 617.75 g/mol, XLogP of 3.34, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-14-cyclopentyl-2,11-dimethylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxane]-4,10,13,16-tetrone is sourced from PubChem (CID 118175872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).