methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate

C30H37N3O7 — CID 70254003

IUPACmethyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)CNC(=O)O[C@@H]1CCC[C@H]1CCCC1CC1Cn1c(cc3ccccc3c1=O)O2
InChIInChI=1S/C30H37N3O7/c1-38-29(36)24-14-22-17-32(24)26(34)15-31-30(37)40-25-11-5-8-18(25)7-4-9-19-12-21(19)16-33-27(39-22)13-20-6-2-3-10-23(20)28(33)35/h2-3,6,10,13,18-19,21-22,24-25H,4-5,7-9,11-12,14-17H2,1H3,(H,31,37)/t18-,19?,21?,22-,24+,25-/m1/s1
InChIKeyGDJQLIQNHCYAJI-ZJMMQIDBSA-N
MW551.64 g/mol
LogP3.24
Rot. Bonds1

About methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate

methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate (PubChem CID 70254003) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate.

Molecular Properties

Compound Namemethyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate
PubChem CID70254003
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Namemethyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)CNC(=O)O[C@@H]1CCC[C@H]1CCCC1CC1Cn1c(cc3ccccc3c1=O)O2
InChIInChI=1S/C30H37N3O7/c1-38-29(36)24-14-22-17-32(24)26(34)15-31-30(37)40-25-11-5-8-18(25)7-4-9-19-12-21(19)16-33-27(39-22)13-20-6-2-3-10-23(20)28(33)35/h2-3,6,10,13,18-19,21-22,24-25H,4-5,7-9,11-12,14-17H2,1H3,(H,31,37)/t18-,19?,21?,22-,24+,25-/m1/s1
InChIKeyGDJQLIQNHCYAJI-ZJMMQIDBSA-N
XLogP3.24
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate?
The IUPAC name of methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate (CID 70254003) is methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate.
What is the SMILES notation for methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate?
The canonical SMILES for methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)CNC(=O)O[C@@H]1CCC[C@H]1CCCC1CC1Cn1c(cc3ccccc3c1=O)O2.
What is the InChIKey of methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate?
The InChIKey is GDJQLIQNHCYAJI-ZJMMQIDBSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-38-29(36)24-14-22-17-32(24)26(34)15-31-30(37)40-25-11-5-8-18(25)7-4-9-19-12-21(19)16-33-27(39-22)13-20-6-2-3-10-23(20)28(33)35/h2-3,6,10,13,18-19,21-22,24-25H,4-5,7-9,11-12,14-17H2,1H3,(H,31,37)/t18-,19?,21?,22-,24+,25-/m1/s1.
What are the key properties of methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate?
methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate is sourced from PubChem (CID 70254003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).