[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

C43H55N5O13 — CID 23305879

About [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 23305879) has the molecular formula C43H55N5O13 and a molecular weight of 849.93 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• PubChem CID: 23305879
• Molecular Formula: C43H55N5O13
• Molecular Weight: 849.93 g/mol
• Exact Mass: 849.38
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(=NNC(N)=O)CC2)=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[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/C43H55N5O13/c1-19-11-10-12-20(2)41(56)45-31-32(48-16-13-26(14-17-48)46-47-42(44)57)37(54)28-29(36(31)53)35(52)24(6)39-30(28)40(55)43(8,61-39)59-18-15-27(58-9)21(3)38(60-25(7)49)23(5)34(51)22(4)33(19)50/h10-12,15,18-19,21-23,27,33-34,38,50-52H,13-14,16-17H2,1-9H3,(H,45,56)(H3,44,47,57)/b11-10+,18-15+,20-12-/t19-,21-,22-,23-,27+,33+,34+,38+,43+/m1/s1
• InChIKey: XCJLKFVXCXRWES-HTCLRDMCSA-N
• XLogP: 3.08
• TPSA: 265.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.93
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 23305879) is [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(=NNC(N)=O)CC2)=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[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,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The InChIKey is XCJLKFVXCXRWES-HTCLRDMCSA-N. The full InChI is InChI=1S/C43H55N5O13/c1-19-11-10-12-20(2)41(56)45-31-32(48-16-13-26(14-17-48)46-47-42(44)57)37(54)28-29(36(31)53)35(52)24(6)39-30(28)40(55)43(8,61-39)59-18-15-27(58-9)21(3)38(60-25(7)49)23(5)34(51)22(4)33(19)50/h10-12,15,18-19,21-23,27,33-34,38,50-52H,13-14,16-17H2,1-9H3,(H,45,56)(H3,44,47,57)/b11-10+,18-15+,20-12-/t19-,21-,22-,23-,27+,33+,34+,38+,43+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

[(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 849.93 g/mol, XLogP of 3.08, 4 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14R,15S,16R,17S,18R,19E,21Z)-26-[4-(carbamoylhydrazinylidene)piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 23305879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).