[(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate

C48H55N5O9 — CID 162791916

About [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate

[(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate (PubChem CID 162791916) has the molecular formula C48H55N5O9 and a molecular weight of 845.99 g/mol. Its IUPAC name is [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate.

Molecular Properties

• Compound Name: [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
• PubChem CID: 162791916
• Molecular Formula: C48H55N5O9
• Molecular Weight: 845.99 g/mol
• Exact Mass: 845.40
• IUPAC Name: [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
• SMILES: C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H]2c4ccnc(N)c4[C@@H](CCc4ccc(O)cc4[C@H]2CO)C[C@@H](Cc2ccc(NCC)nc2)[C@]1(C)O3
• InChI: InChI=1S/C48H55N5O9/c1-5-26(22-50-6-2)47(59)61-37-20-34-43(58)41-36(57)19-31(23-54)60-45(41)42-40-32-14-15-52-46(49)39(32)28(10-9-27-11-12-30(56)18-33(27)35(40)24-55)17-29(48(37,4)62-44(34)42)16-25-8-13-38(51-7-3)53-21-25/h5,8,11-15,18-19,21,28-29,35,37,40,50,54-56,58H,6-7,9-10,16-17,20,22-24H2,1-4H3,(H2,49,52)(H,51,53)/b26-5-/t28-,29+,35+,37+,40+,48-/m0/s1
• InChIKey: NXSVVQWUFXUSLI-FSXWOLOFSA-N
• XLogP: 5.86
• TPSA: 222.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	845.99
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

The IUPAC name of [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate (CID 162791916) is [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate.

What is the SMILES notation for [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

The canonical SMILES for [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate is C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H]2c4ccnc(N)c4[C@@H](CCc4ccc(O)cc4[C@H]2CO)C[C@@H](Cc2ccc(NCC)nc2)[C@]1(C)O3.

What is the InChIKey of [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

The InChIKey is NXSVVQWUFXUSLI-FSXWOLOFSA-N. The full InChI is InChI=1S/C48H55N5O9/c1-5-26(22-50-6-2)47(59)61-37-20-34-43(58)41-36(57)19-31(23-54)60-45(41)42-40-32-14-15-52-46(49)39(32)28(10-9-27-11-12-30(56)18-33(27)35(40)24-55)17-29(48(37,4)62-44(34)42)16-25-8-13-38(51-7-3)53-21-25/h5,8,11-15,18-19,21,28-29,35,37,40,50,54-56,58H,6-7,9-10,16-17,20,22-24H2,1-4H3,(H2,49,52)(H,51,53)/b26-5-/t28-,29+,35+,37+,40+,48-/m0/s1.

What are the key properties of [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

[(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate has a molecular weight of 845.99 g/mol, XLogP of 5.86, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13S,14S,16S,25S,32R)-30-amino-14-[[6-(ethylamino)-3-pyridinyl]methyl]-9,22-dihydroxy-5,25-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-29-azaheptacyclo[14.9.6.210,13.02,11.03,8.019,24.026,31]tritriaconta-2(11),3(8),5,9,19(24),20,22,26(31),27,29-decaen-32-yl] (Z)-2-(ethylaminomethyl)but-2-enoate is sourced from PubChem (CID 162791916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).