[(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate

[(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate (PubChem CID 59383996) has the molecular formula C50H46N4O13S and a molecular weight of 943.00 g/mol. Its IUPAC name is [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name	[(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate
PubChem CID	59383996
Molecular Formula	C50H46N4O13S
Molecular Weight	943.00 g/mol
Exact Mass	942.28
IUPAC Name	[(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate
SMILES	COc1cc2c(cc1OC(=O)c1cc3ccccc3oc1=O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1C#N)N2C)OCO4
InChI	InChI=1S/C50H46N4O13S/c1-22-13-27-15-30-31(18-51)54-32-19-62-49(59)50(29-17-34(60-5)35(16-25(29)11-12-52-50)67-48(58)28-14-26-9-7-8-10-33(26)66-47(28)57)20-68-46(40(54)39(53(30)4)36(27)41(56)42(22)61-6)38-37(32)45-44(63-21-64-45)23(2)43(38)65-24(3)55/h7-10,13-14,16-17,30-32,39-40,46,52,56H,11-12,15,19-21H2,1-6H3/t30-,31+,32-,39-,40?,46-,50-/m1/s1
InChIKey	VKOOLLFMVYDNLM-HXSJZDRGSA-N
XLogP	5.61
TPSA	208.56 Å²
H-Bond Donors	2
H-Bond Acceptors	18
Rotatable Bonds	5
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.00
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate?

The IUPAC name of [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate (CID 59383996) is [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate.

What is the SMILES notation for [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate?

The canonical SMILES for [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate is COc1cc2c(cc1OC(=O)c1cc3ccccc3oc1=O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate?

The InChIKey is VKOOLLFMVYDNLM-HXSJZDRGSA-N. The full InChI is InChI=1S/C50H46N4O13S/c1-22-13-27-15-30-31(18-51)54-32-19-62-49(59)50(29-17-34(60-5)35(16-25(29)11-12-52-50)67-48(58)28-14-26-9-7-8-10-33(26)66-47(28)57)20-68-46(40(54)39(53(30)4)36(27)41(56)42(22)61-6)38-37(32)45-44(63-21-64-45)23(2)43(38)65-24(3)55/h7-10,13-14,16-17,30-32,39-40,46,52,56H,11-12,15,19-21H2,1-6H3/t30-,31+,32-,39-,40?,46-,50-/m1/s1.

What are the key properties of [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate?

Where does this data come from?

All data for [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-isoquinoline]-6'-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 59383996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).