[(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate

C43H54N2O14 — CID 135454077

About [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate

[(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate (PubChem CID 135454077) has the molecular formula C43H54N2O14 and a molecular weight of 822.90 g/mol. Its IUPAC name is [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate
• PubChem CID: 135454077
• Molecular Formula: C43H54N2O14
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.36
• IUPAC Name: [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate
• SMILES: CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N\[C@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,48-51H,10-11,15H2,1-9H3,(H,45,54)/b13-12?,17-14?,44-27-/t18-,19-,20+,22-,24-,25-,26+,30-,31-,35-,36+,39-,43+/m1/s1
• InChIKey: RYCBEGMWBUYSAD-BNKMCVRISA-N
• XLogP: 3.14
• TPSA: 236.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

The IUPAC name of [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate (CID 135454077) is [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate.

What is the SMILES notation for [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

The canonical SMILES for [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate is CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N\[C@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O.

What is the InChIKey of [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

The InChIKey is RYCBEGMWBUYSAD-BNKMCVRISA-N. The full InChI is InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,48-51H,10-11,15H2,1-9H3,(H,45,54)/b13-12?,17-14?,44-27-/t18-,19-,20+,22-,24-,25-,26+,30-,31-,35-,36+,39-,43+/m1/s1.

What are the key properties of [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

[(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate has a molecular weight of 822.90 g/mol, XLogP of 3.14, 3 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11R,12R,13S,14S,15R,16S,17R,18R,20R)-2,15,17-trihydroxy-28-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate is sourced from PubChem (CID 135454077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).