(2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile

C30H36N6O5 — CID 138507358

IUPAC(2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile
SMILESCC(C)C1NC(=O)C(C)(C#N)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H36N6O5/c1-17(2)25-26(37)32-18(3)27(38)36-14-6-7-23(35-36)28(39)41-19(4)22-11-10-21-9-8-20(15-24(21)33-22)12-13-30(5,16-31)29(40)34-25/h8-13,15,17-19,23,25,35H,6-7,14H2,1-5H3,(H,32,37)(H,34,40)/b13-12+/t18-,19+,23-,25?,30?/m0/s1
InChIKeyNMVRKDUTJWDBFI-RBKFRGFSSA-N
MW560.66 g/mol
LogP2.54
Rot. Bonds1

About (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile

(2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile (PubChem CID 138507358) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile.

Molecular Properties

Compound Name(2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile
PubChem CID138507358
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name(2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile
SMILESCC(C)C1NC(=O)C(C)(C#N)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H36N6O5/c1-17(2)25-26(37)32-18(3)27(38)36-14-6-7-23(35-36)28(39)41-19(4)22-11-10-21-9-8-20(15-24(21)33-22)12-13-30(5,16-31)29(40)34-25/h8-13,15,17-19,23,25,35H,6-7,14H2,1-5H3,(H,32,37)(H,34,40)/b13-12+/t18-,19+,23-,25?,30?/m0/s1
InChIKeyNMVRKDUTJWDBFI-RBKFRGFSSA-N
XLogP2.54
TPSA153.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile?
The IUPAC name of (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile (CID 138507358) is (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile.
What is the SMILES notation for (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile?
The canonical SMILES for (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile is CC(C)C1NC(=O)C(C)(C#N)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile?
The InChIKey is NMVRKDUTJWDBFI-RBKFRGFSSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-17(2)25-26(37)32-18(3)27(38)36-14-6-7-23(35-36)28(39)41-19(4)22-11-10-21-9-8-20(15-24(21)33-22)12-13-30(5,16-31)29(40)34-25/h8-13,15,17-19,23,25,35H,6-7,14H2,1-5H3,(H,32,37)(H,34,40)/b13-12+/t18-,19+,23-,25?,30?/m0/s1.
What are the key properties of (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile?
(2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile has a molecular weight of 560.66 g/mol, XLogP of 2.54, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile is sourced from PubChem (CID 138507358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).