(2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone

C31H41N5O5 — CID 72694604

IUPAC(2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)CCCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H41N5O5/c1-19(2)28-29(38)33-20(3)30(39)36-15-9-11-26(35-36)31(40)41-21(4)22-13-14-23-18-32-25(17-24(23)16-22)10-7-5-6-8-12-27(37)34-28/h7,10,13-14,16-21,26,28,35H,5-6,8-9,11-12,15H2,1-4H3,(H,33,38)(H,34,37)/b10-7+/t20-,21+,26-,28-/m0/s1
InChIKeyROFPGYWFYPUHQL-BWUYFONYSA-N
MW563.70 g/mol
LogP3.57
Rot. Bonds1

About (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone (PubChem CID 72694604) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone
PubChem CID72694604
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name(2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)CCCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H41N5O5/c1-19(2)28-29(38)33-20(3)30(39)36-15-9-11-26(35-36)31(40)41-21(4)22-13-14-23-18-32-25(17-24(23)16-22)10-7-5-6-8-12-27(37)34-28/h7,10,13-14,16-21,26,28,35H,5-6,8-9,11-12,15H2,1-4H3,(H,33,38)(H,34,37)/b10-7+/t20-,21+,26-,28-/m0/s1
InChIKeyROFPGYWFYPUHQL-BWUYFONYSA-N
XLogP3.57
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone (CID 72694604) is (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)CCCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone?
The InChIKey is ROFPGYWFYPUHQL-BWUYFONYSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-19(2)28-29(38)33-20(3)30(39)36-15-9-11-26(35-36)31(40)41-21(4)22-13-14-23-18-32-25(17-24(23)16-22)10-7-5-6-8-12-27(37)34-28/h7,10,13-14,16-21,26,28,35H,5-6,8-9,11-12,15H2,1-4H3,(H,33,38)(H,34,37)/b10-7+/t20-,21+,26-,28-/m0/s1.
What are the key properties of (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone has a molecular weight of 563.70 g/mol, XLogP of 3.57, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72694604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).