[(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate

C48H56N4O10 — CID 163135618

About [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate

[(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate (PubChem CID 163135618) has the molecular formula C48H56N4O10 and a molecular weight of 848.99 g/mol. Its IUPAC name is [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate.

Molecular Properties

• Compound Name: [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate
• PubChem CID: 163135618
• Molecular Formula: C48H56N4O10
• Molecular Weight: 848.99 g/mol
• Exact Mass: 848.40
• IUPAC Name: [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate
• SMILES: C/C=C(\C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@H]2CO)C[C@@H](CC2=CNC(N)C=C2)[C@]1(C)O3)C1(O)CCCC1
• InChI: InChI=1S/C48H56N4O10/c1-3-34(48(59)13-4-5-14-48)46(58)61-36-20-32-42(57)40-35(56)19-29(22-53)60-44(40)41-39-30-12-15-51-45(50)38(30)26(8-7-25-9-10-28(55)18-31(25)33(39)23-54)17-27(47(36,2)62-43(32)41)16-24-6-11-37(49)52-21-24/h3,6,9-12,18-19,21,26-27,33,36-37,39,51-55,57,59H,4-5,7-8,13-17,20,22-23,49-50H2,1-2H3/b34-3+/t26-,27+,33+,36+,37?,39+,47-/m0/s1
• InChIKey: HVBAGKDJWOTSNW-LYPPQPFHSA-N
• XLogP: 4.41
• TPSA: 242.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.99
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	9
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-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate?

The IUPAC name of [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate (CID 163135618) is [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate.

What is the SMILES notation for [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate?

The canonical SMILES for [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate is C/C=C(\C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@H]2CO)C[C@@H](CC2=CNC(N)C=C2)[C@]1(C)O3)C1(O)CCCC1.

What is the InChIKey of [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate?

The InChIKey is HVBAGKDJWOTSNW-LYPPQPFHSA-N. The full InChI is InChI=1S/C48H56N4O10/c1-3-34(48(59)13-4-5-14-48)46(58)61-36-20-32-42(57)40-35(56)19-29(22-53)60-44(40)41-39-30-12-15-51-45(50)38(30)26(8-7-25-9-10-28(55)18-31(25)33(39)23-54)17-27(47(36,2)62-43(32)41)16-24-6-11-37(49)52-21-24/h3,6,9-12,18-19,21,26-27,33,36-37,39,51-55,57,59H,4-5,7-8,13-17,20,22-23,49-50H2,1-2H3/b34-3+/t26-,27+,33+,36+,37?,39+,47-/m0/s1.

What are the key properties of [(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate?

[(1S,13S,14S,16S,25S,32R)-30-amino-14-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate has a molecular weight of 848.99 g/mol, XLogP of 4.41, 7 rotatable bonds, 9 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-[(2-amino-1,2-dihydropyridin-5-yl)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),20,22,26,30-nonaen-32-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate is sourced from PubChem (CID 163135618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).