(1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione

C57H77N9O5 — CID 163123956

About (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione

(1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione (PubChem CID 163123956) has the molecular formula C57H77N9O5 and a molecular weight of 968.30 g/mol. Its IUPAC name is (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione.

Molecular Properties

• Compound Name: (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione
• PubChem CID: 163123956
• Molecular Formula: C57H77N9O5
• Molecular Weight: 968.30 g/mol
• Exact Mass: 967.60
• IUPAC Name: (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione
• SMILES: CCN[C@H]1C=C2C=CC[C@H]3[C@@H]4CCC[C@](C)(CC5=CNC(N)C=C5)Cc5cccc6c5C(=O)[C@]5(O[C@@]5(C/C=C(\C)C[C@]5(C7=CCNC(NCNC)=C7)CCCN/C(=N\C)N5)C6=O)C(=O)OC[C@H]1[C@H](CC4)[C@H]23
• InChI: InChI=1S/C57H77N9O5/c1-6-61-45-27-38-11-7-14-41-37-13-9-22-54(3,30-36-16-19-46(58)64-32-36)31-39-12-8-15-43-49(39)51(68)57(52(69)70-33-44(45)42(18-17-37)48(38)41)56(71-57,50(43)67)24-20-35(2)29-55(23-10-25-63-53(60-5)66-55)40-21-26-62-47(28-40)65-34-59-4/h7-8,11-12,15-16,19-21,27-28,32,37,41-42,44-46,48,59,61-62,64-65H,6,9-10,13-14,17-18,22-26,29-31,33-34,58H2,1-5H3,(H2,60,63,66)/b35-20+/t37-,41+,42+,44+,45+,46?,48-,54-,55+,56+,57+/m1/s1
• InChIKey: CNVNPBCIULMWHL-ARSXBXRESA-N
• XLogP: 5.88
• TPSA: 195.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	968.30
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione?

The IUPAC name of (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione (CID 163123956) is (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione.

What is the SMILES notation for (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione?

The canonical SMILES for (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione is CCN[C@H]1C=C2C=CC[C@H]3[C@@H]4CCC[C@](C)(CC5=CNC(N)C=C5)Cc5cccc6c5C(=O)[C@]5(O[C@@]5(C/C=C(\C)C[C@]5(C7=CCNC(NCNC)=C7)CCCN/C(=N\C)N5)C6=O)C(=O)OC[C@H]1[C@H](CC4)[C@H]23.

What is the InChIKey of (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione?

The InChIKey is CNVNPBCIULMWHL-ARSXBXRESA-N. The full InChI is InChI=1S/C57H77N9O5/c1-6-61-45-27-38-11-7-14-41-37-13-9-22-54(3,30-36-16-19-46(58)64-32-36)31-39-12-8-15-43-49(39)51(68)57(52(69)70-33-44(45)42(18-17-37)48(38)41)56(71-57,50(43)67)24-20-35(2)29-55(23-10-25-63-53(60-5)66-55)40-21-26-62-47(28-40)65-34-59-4/h7-8,11-12,15-16,19-21,27-28,32,37,41-42,44-46,48,59,61-62,64-65H,6,9-10,13-14,17-18,22-26,29-31,33-34,58H2,1-5H3,(H2,60,63,66)/b35-20+/t37-,41+,42+,44+,45+,46?,48-,54-,55+,56+,57+/m1/s1.

What are the key properties of (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione?

(1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione has a molecular weight of 968.30 g/mol, XLogP of 5.88, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione is sourced from PubChem (CID 163123956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).