(1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile

C29H32N4O6S — CID 58912741

About (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile

(1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile (PubChem CID 58912741) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile.

Molecular Properties

• Compound Name: (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile
• PubChem CID: 58912741
• Molecular Formula: C29H32N4O6S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile
• SMILES: Cc1cc2c(c(O)c1C)[C@@H]1C3[C@@H]4SCC(N)C(=O)OC[C@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C29H32N4O6S/c1-11-5-14-6-16-17(7-30)33-18-8-37-29(36)15(31)9-40-28(23(33)22(32(16)4)19(14)24(34)12(11)2)21-20(18)27-26(38-10-39-27)13(3)25(21)35/h5,15-18,22-23,28,34-35H,6,8-10,31H2,1-4H3/t15?,16-,17-,18+,22+,23?,28+/m0/s1
• InChIKey: LYLQUUDYRFLKDT-UIVKFRIXSA-N
• XLogP: 2.64
• TPSA: 141.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile?

The IUPAC name of (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile (CID 58912741) is (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile.

What is the SMILES notation for (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile?

The canonical SMILES for (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile is Cc1cc2c(c(O)c1C)[C@@H]1C3[C@@H]4SCC(N)C(=O)OC[C@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile?

The InChIKey is LYLQUUDYRFLKDT-UIVKFRIXSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-11-5-14-6-16-17(7-30)33-18-8-37-29(36)15(31)9-40-28(23(33)22(32(16)4)19(14)24(34)12(11)2)21-20(18)27-26(38-10-39-27)13(3)25(21)35/h5,15-18,22-23,28,34-35H,6,8-10,31H2,1-4H3/t15?,16-,17-,18+,22+,23?,28+/m0/s1.

What are the key properties of (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile?

(1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile has a molecular weight of 564.66 g/mol, XLogP of 2.64, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,11S,12R,14S)-26-amino-5,22-dihydroxy-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile is sourced from PubChem (CID 58912741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).