prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate

prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate (PubChem CID 142206161) has the molecular formula C48H52N4O14S and a molecular weight of 941.02 g/mol. Its IUPAC name is prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate
PubChem CID	142206161
Molecular Formula	C48H52N4O14S
Molecular Weight	941.02 g/mol
Exact Mass	940.32
IUPAC Name	prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate
SMILES	C=CCOC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@@H](c3c(C)cc(C)c(OC)c3O)N(C(=O)OCC=C)[C@@H](C)[C@@H]1C#N)OCO5)NCC2
InChI	InChI=1S/C48H52N4O14S/c1-10-14-60-46(56)51-26(6)30(19-49)52-31-20-62-45(55)48(29-18-32(58-8)33(17-28(29)12-13-50-48)66-47(57)61-15-11-2)21-67-44(38(52)37(51)34-23(3)16-24(4)40(59-9)39(34)54)36-35(31)43-42(63-22-64-43)25(5)41(36)65-27(7)53/h10-11,16-18,26,30-31,37-38,44,50,54H,1-2,12-15,20-22H2,3-9H3/t26-,30-,31-,37+,38?,44+,48+/m0/s1
InChIKey	FYFUJNGFJSPRTP-PTUPVLBOSA-N
XLogP	6.45
TPSA	213.88 Å²
H-Bond Donors	2
H-Bond Acceptors	18
Rotatable Bonds	9
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.02
LogP ≤ 5	6.45
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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate?

The IUPAC name of prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate (CID 142206161) is prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate.

What is the SMILES notation for prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate?

The canonical SMILES for prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate is C=CCOC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@@H](c3c(C)cc(C)c(OC)c3O)N(C(=O)OCC=C)[C@@H](C)[C@@H]1C#N)OCO5)NCC2.

What is the InChIKey of prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate?

The InChIKey is FYFUJNGFJSPRTP-PTUPVLBOSA-N. The full InChI is InChI=1S/C48H52N4O14S/c1-10-14-60-46(56)51-26(6)30(19-49)52-31-20-62-45(55)48(29-18-32(58-8)33(17-28(29)12-13-50-48)66-47(57)61-15-11-2)21-67-44(38(52)37(51)34-23(3)16-24(4)40(59-9)39(34)54)36-35(31)43-42(63-22-64-43)25(5)41(36)65-27(7)53/h10-11,16-18,26,30-31,37-38,44,50,54H,1-2,12-15,20-22H2,3-9H3/t26-,30-,31-,37+,38?,44+,48+/m0/s1.

What are the key properties of prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate?

Where does this data come from?

All data for prop-2-enyl (1R,1'R,11'R,13'R,15'S,16'R)-9'-acetyloxy-16'-cyano-13'-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-7-methoxy-8',15'-dimethyl-20'-oxo-6-prop-2-enoxycarbonyloxyspiro[3,4-dihydro-2H-isoquinoline-1,21'-4,6,19-trioxa-23-thia-14,17-diazapentacyclo[9.6.6.02,10.03,7.012,17]tricosa-2,7,9-triene]-14'-carboxylate is sourced from PubChem (CID 142206161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).