[(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate

C34H39N3O8S — CID 154574497

IUPAC[(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate
SMILESC#C[C@H]1[C@@H]2Cc3cc(C)c(OC)c(O)c3[C@@H]([C@@H]3[C@@H]4SC[C@H](N)C(=O)OC[C@@H](c5c6c(c(CC)c(OC(C)=O)c54)OCO6)N31)N2CC
InChIInChI=1S/C34H39N3O8S/c1-7-18-30(45-16(5)38)25-24(32-31(18)43-14-44-32)22-12-42-34(40)19(35)13-46-33(25)27-26-23-17(10-15(4)29(41-6)28(23)39)11-21(36(26)9-3)20(8-2)37(22)27/h2,10,19-22,26-27,33,39H,7,9,11-14,35H2,1,3-6H3/t19-,20-,21-,22-,26-,27+,33+/m0/s1
InChIKeyLSSZSTLHKVHAHX-HKBHMDDISA-N
MW649.77 g/mol
LogP3.31
Rot. Bonds4

About [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate

[(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate (PubChem CID 154574497) has the molecular formula C34H39N3O8S and a molecular weight of 649.77 g/mol. Its IUPAC name is [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate
PubChem CID154574497
Molecular FormulaC34H39N3O8S
Molecular Weight649.77 g/mol
Exact Mass649.25
IUPAC Name[(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate
SMILESC#C[C@H]1[C@@H]2Cc3cc(C)c(OC)c(O)c3[C@@H]([C@@H]3[C@@H]4SC[C@H](N)C(=O)OC[C@@H](c5c6c(c(CC)c(OC(C)=O)c54)OCO6)N31)N2CC
InChIInChI=1S/C34H39N3O8S/c1-7-18-30(45-16(5)38)25-24(32-31(18)43-14-44-32)22-12-42-34(40)19(35)13-46-33(25)27-26-23-17(10-15(4)29(41-6)28(23)39)11-21(36(26)9-3)20(8-2)37(22)27/h2,10,19-22,26-27,33,39H,7,9,11-14,35H2,1,3-6H3/t19-,20-,21-,22-,26-,27+,33+/m0/s1
InChIKeyLSSZSTLHKVHAHX-HKBHMDDISA-N
XLogP3.31
TPSA133.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate?
The IUPAC name of [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate (CID 154574497) is [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate?
The canonical SMILES for [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate is C#C[C@H]1[C@@H]2Cc3cc(C)c(OC)c(O)c3[C@@H]([C@@H]3[C@@H]4SC[C@H](N)C(=O)OC[C@@H](c5c6c(c(CC)c(OC(C)=O)c54)OCO6)N31)N2CC.
What is the InChIKey of [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate?
The InChIKey is LSSZSTLHKVHAHX-HKBHMDDISA-N. The full InChI is InChI=1S/C34H39N3O8S/c1-7-18-30(45-16(5)38)25-24(32-31(18)43-14-44-32)22-12-42-34(40)19(35)13-46-33(25)27-26-23-17(10-15(4)29(41-6)28(23)39)11-21(36(26)9-3)20(8-2)37(22)27/h2,10,19-22,26-27,33,39H,7,9,11-14,35H2,1,3-6H3/t19-,20-,21-,22-,26-,27+,33+/m0/s1.
What are the key properties of [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate?
[(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate has a molecular weight of 649.77 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,11S,12S,14R,26R)-26-amino-21,30-diethyl-12-ethynyl-5-hydroxy-6-methoxy-7-methyl-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),5,7,15,20,22-hexaen-22-yl] acetate is sourced from PubChem (CID 154574497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).