(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate

C90H96N10O19S2 — CID 158519778

About (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate

(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate (PubChem CID 158519778) has the molecular formula C90H96N10O19S2 and a molecular weight of 1685.94 g/mol. Its IUPAC name is (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate.

Molecular Properties

• Compound Name: (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate
• PubChem CID: 158519778
• Molecular Formula: C90H96N10O19S2
• Molecular Weight: 1685.94 g/mol
• Exact Mass: 1684.63
• IUPAC Name: (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate
• SMILES: C=CCOC(=O)NC[C@@H](N)Cc1coc2ccccc12.C=CCOC(=O)NC[C@@H]1Cc2c(oc3ccccc23)[C@@]2(CS[C@@H]3c4c(C)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.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C45H47N5O9S.C30H31N3O7S.C15H18N2O3/c1-7-12-55-44(53)47-17-25-15-27-26-10-8-9-11-31(26)59-42(27)45(48-25)19-60-41-32-22(3)23(4)39-40(58-20-57-39)34(32)30(18-56-43(45)52)50-29(16-46)28-14-24-13-21(2)38(54-6)37(51)33(24)35(36(41)50)49(28)5;1-12-6-15-7-16-17(8-31)33-18-9-38-30(36)19(34)10-41-29(20-13(2)14(3)27-28(22(18)20)40-11-39-27)24(33)23(32(16)4)21(15)25(35)26(12)37-5;1-2-7-19-15(18)17-9-12(16)8-11-10-20-14-6-4-3-5-13(11)14/h7-11,13,25,28-30,35-36,41,48,51H,1,12,14-15,17-20H2,2-6H3,(H,47,53);6,16-18,23-24,29,35H,7,9-11H2,1-5H3;2-6,10,12H,1,7-9,16H2,(H,17,18)/t25-,28-,29-,30-,35+,36+,41+,45+;16-,17-,18-,23+,24+,29+;12-/m000/s1
• InChIKey: HMBOWCCCRMKVOI-MVTVWJSISA-N
• XLogP: 11.08
• TPSA: 367.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1685.94
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate?

The IUPAC name of (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate (CID 158519778) is (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate.

What is the SMILES notation for (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate?

The canonical SMILES for (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate is C=CCOC(=O)NC[C@@H](N)Cc1coc2ccccc12.C=CCOC(=O)NC[C@@H]1Cc2c(oc3ccccc23)[C@@]2(CS[C@@H]3c4c(C)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.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate?

The InChIKey is HMBOWCCCRMKVOI-MVTVWJSISA-N. The full InChI is InChI=1S/C45H47N5O9S.C30H31N3O7S.C15H18N2O3/c1-7-12-55-44(53)47-17-25-15-27-26-10-8-9-11-31(26)59-42(27)45(48-25)19-60-41-32-22(3)23(4)39-40(58-20-57-39)34(32)30(18-56-43(45)52)50-29(16-46)28-14-24-13-21(2)38(54-6)37(51)33(24)35(36(41)50)49(28)5;1-12-6-15-7-16-17(8-31)33-18-9-38-30(36)19(34)10-41-29(20-13(2)14(3)27-28(22(18)20)40-11-39-27)24(33)23(32(16)4)21(15)25(35)26(12)37-5;1-2-7-19-15(18)17-9-12(16)8-11-10-20-14-6-4-3-5-13(11)14/h7-11,13,25,28-30,35-36,41,48,51H,1,12,14-15,17-20H2,2-6H3,(H,47,53);6,16-18,23-24,29,35H,7,9-11H2,1-5H3;2-6,10,12H,1,7-9,16H2,(H,17,18)/t25-,28-,29-,30-,35+,36+,41+,45+;16-,17-,18-,23+,24+,29+;12-/m000/s1.

What are the key properties of (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate?

(1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate has a molecular weight of 1685.94 g/mol, XLogP of 11.08, 12 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,11S,12R,14R)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-26,27-dioxo-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(23),16(20),21-hexaene-12-carbonitrile;prop-2-enyl N-[(2S)-2-amino-3-(1-benzofuran-3-yl)propyl]carbamate;prop-2-enyl N-[[(1R,2R,3R,3'S,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-3'-yl]methyl]carbamate is sourced from PubChem (CID 158519778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).