[(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate

[(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate (PubChem CID 162006021) has the molecular formula C46H47N5O11S and a molecular weight of 877.97 g/mol. Its IUPAC name is [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate.

Molecular Properties

Compound Name	[(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
PubChem CID	162006021
Molecular Formula	C46H47N5O11S
Molecular Weight	877.97 g/mol
Exact Mass	877.30
IUPAC Name	[(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
SMILES	C=CCOC(=O)NC[C@H]1Cc2c(oc3ccccc23)[C@@]2(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC2=O)N2[C@@H]3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]2C#N)N3C)OCO5)N1
InChI	InChI=1S/C46H47N5O11S/c1-7-12-57-45(55)48-17-25-15-27-26-10-8-9-11-31(26)62-43(27)46(49-25)19-63-42-34-33(41-40(59-20-60-41)22(3)39(34)61-23(4)52)30(18-58-44(46)54)51-29(16-47)28-14-24-13-21(2)38(56-6)37(53)32(24)35(36(42)51)50(28)5/h7-11,13,25,28-30,35-36,42,49,53H,1,12,14-15,17-20H2,2-6H3,(H,48,55)/t25-,28+,29+,30+,35-,36-,42-,46-/m1/s1
InChIKey	BMOAEIXTXJZCIT-BRWBUULWSA-N
XLogP	5.30
TPSA	194.29 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	6
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.97
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

The IUPAC name of [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate (CID 162006021) is [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate.

What is the SMILES notation for [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

The canonical SMILES for [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate is C=CCOC(=O)NC[C@H]1Cc2c(oc3ccccc23)[C@@]2(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC2=O)N2[C@@H]3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]2C#N)N3C)OCO5)N1.

What is the InChIKey of [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

The InChIKey is BMOAEIXTXJZCIT-BRWBUULWSA-N. The full InChI is InChI=1S/C46H47N5O11S/c1-7-12-57-45(55)48-17-25-15-27-26-10-8-9-11-31(26)62-43(27)46(49-25)19-63-42-34-33(41-40(59-20-60-41)22(3)39(34)61-23(4)52)30(18-58-44(46)54)51-29(16-47)28-14-24-13-21(2)38(56-6)37(53)32(24)35(36(42)51)50(28)5/h7-11,13,25,28-30,35-36,42,49,53H,1,12,14-15,17-20H2,2-6H3,(H,48,55)/t25-,28+,29+,30+,35-,36-,42-,46-/m1/s1.

What are the key properties of [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

Where does this data come from?

All data for [(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate is sourced from PubChem (CID 162006021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).