[(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate

C43H44N4O9 — CID 162876170

About [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate

[(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate (PubChem CID 162876170) has the molecular formula C43H44N4O9 and a molecular weight of 760.84 g/mol. Its IUPAC name is [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate.

Molecular Properties

• Compound Name: [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate
• PubChem CID: 162876170
• Molecular Formula: C43H44N4O9
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.31
• IUPAC Name: [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate
• SMILES: C/C=C(/CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2Cc4cc(O)ccc4CC[C@@H](C[C@H](Cc4ccc(N)nc4)[C@]1(C)O3)c1c2ccnc1N
• InChI: InChI=1S/C43H44N4O9/c1-3-22(19-48)42(53)55-33-17-31-38(52)37-32(51)16-28(20-49)54-40(37)36-30-15-25-14-27(50)8-7-23(25)5-6-24(35-29(30)10-11-46-41(35)45)13-26(43(33,2)56-39(31)36)12-21-4-9-34(44)47-18-21/h3-4,7-11,14,16,18,24,26,30,33,48-50,52H,5-6,12-13,15,17,19-20H2,1-2H3,(H2,44,47)(H2,45,46)/b22-3-/t24-,26-,30-,33+,43-/m0/s1
• InChIKey: QUYCQAPKJPTDSI-QCQHOTGJSA-N
• XLogP: 4.86
• TPSA: 224.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate?

The IUPAC name of [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate (CID 162876170) is [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate.

What is the SMILES notation for [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate?

The canonical SMILES for [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate is C/C=C(/CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2Cc4cc(O)ccc4CC[C@@H](C[C@H](Cc4ccc(N)nc4)[C@]1(C)O3)c1c2ccnc1N.

What is the InChIKey of [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate?

The InChIKey is QUYCQAPKJPTDSI-QCQHOTGJSA-N. The full InChI is InChI=1S/C43H44N4O9/c1-3-22(19-48)42(53)55-33-17-31-38(52)37-32(51)16-28(20-49)54-40(37)36-30-15-25-14-27(50)8-7-23(25)5-6-24(35-29(30)10-11-46-41(35)45)13-26(43(33,2)56-39(31)36)12-21-4-9-34(44)47-18-21/h3-4,7-11,14,16,18,24,26,30,33,48-50,52H,5-6,12-13,15,17,19-20H2,1-2H3,(H2,44,47)(H2,45,46)/b22-3-/t24-,26-,30-,33+,43-/m0/s1.

What are the key properties of [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate?

[(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate has a molecular weight of 760.84 g/mol, XLogP of 4.86, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13S,14R,16S,32R)-30-amino-14-[(6-amino-3-pyridinyl)methyl]-9,22-dihydroxy-5-(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-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 162876170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).