[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

C47H57N3O12 — CID 158364137

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (PubChem CID 158364137) has the molecular formula C47H57N3O12 and a molecular weight of 855.98 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• PubChem CID: 158364137
• Molecular Formula: C47H57N3O12
• Molecular Weight: 855.98 g/mol
• Exact Mass: 855.39
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5c(nc6ccc(OC(C)C)cc6n5C)c4c3C2=O)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
• InChI: InChI=1S/C47H57N3O12/c1-21(2)60-29-16-17-30-31(20-29)50(11)38-36(48-30)33-34-41(54)27(8)44-35(33)45(56)47(10,62-44)59-19-18-32(58-12)24(5)43(61-28(9)51)26(7)40(53)25(6)39(52)22(3)14-13-15-23(4)46(57)49-37(38)42(34)55/h13-22,24-26,32,39-40,43,52-53,55H,1-12H3,(H,49,57)/b14-13+,19-18+,23-15-/t22-,24+,25+,26+,32-,39-,40+,43+,47-/m0/s1
• InChIKey: MQHPNOWXPAJUBV-QMBMSWDWSA-N
• XLogP: 6.53
• TPSA: 204.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.98
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (CID 158364137) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5c(nc6ccc(OC(C)C)cc6n5C)c4c3C2=O)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.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The InChIKey is MQHPNOWXPAJUBV-QMBMSWDWSA-N. The full InChI is InChI=1S/C47H57N3O12/c1-21(2)60-29-16-17-30-31(20-29)50(11)38-36(48-30)33-34-41(54)27(8)44-35(33)45(56)47(10,62-44)59-19-18-32(58-12)24(5)43(61-28(9)51)26(7)40(53)25(6)39(52)22(3)14-13-15-23(4)46(57)49-37(38)42(34)55/h13-22,24-26,32,39-40,43,52-53,55H,1-12H3,(H,49,57)/b14-13+,19-18+,23-15-/t22-,24+,25+,26+,32-,39-,40+,43+,47-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate has a molecular weight of 855.98 g/mol, XLogP of 6.53, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22,27-octamethyl-2,6,23-trioxo-30-propan-2-yloxy-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is sourced from PubChem (CID 158364137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).