tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane

C73H98N10O18 — CID 91182707

About tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane

tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane (PubChem CID 91182707) has the molecular formula C73H98N10O18 and a molecular weight of 1403.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane
• PubChem CID: 91182707
• Molecular Formula: C73H98N10O18
• Molecular Weight: 1403.64 g/mol
• Exact Mass: 1402.71
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane
• SMILES: CC.COCOc1c(OC)c(C)cc2c1[C@@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C.COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C36H47N5O9.C35H45N5O9.C2H6/c1-17-10-20-11-22-24(13-37)41-23(28(40(22)7)26(20)32(30(17)46-9)47-15-45-8)12-21-27(33-31(48-16-49-33)18(2)29(21)42)25(41)14-38-34(43)19(3)39-35(44)50-36(4,5)6;1-16-10-19-11-21-23(13-36)40-22(27(39(21)7)25(19)32(31(16)47-9)48-15-46-8)12-20-26(30(43)29(42)17(2)28(20)41)24(40)14-37-33(44)18(3)38-34(45)49-35(4,5)6;1-2/h10,19,22-25,28,42H,11-12,14-16H2,1-9H3,(H,38,43)(H,39,44);10,18,21-24,27,41H,11-12,14-15H2,1-9H3,(H,37,44)(H,38,45);1-2H3/t19-,22-,23?,24-,25-,28-;18-,21-,22?,23-,24-,27-;/m00./s1
• InChIKey: GPEZOZRSXRKWBJ-SQMVEOAFSA-N
• XLogP: 7.10
• TPSA: 343.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1403.64
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane (CID 91182707) is tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane is CC.COCOc1c(OC)c(C)cc2c1[C@@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C.COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane?

The InChIKey is GPEZOZRSXRKWBJ-SQMVEOAFSA-N. The full InChI is InChI=1S/C36H47N5O9.C35H45N5O9.C2H6/c1-17-10-20-11-22-24(13-37)41-23(28(40(22)7)26(20)32(30(17)46-9)47-15-45-8)12-21-27(33-31(48-16-49-33)18(2)29(21)42)25(41)14-38-34(43)19(3)39-35(44)50-36(4,5)6;1-16-10-19-11-21-23(13-36)40-22(27(39(21)7)25(19)32(31(16)47-9)48-15-46-8)12-20-26(30(43)29(42)17(2)28(20)41)24(40)14-37-33(44)18(3)38-34(45)49-35(4,5)6;1-2/h10,19,22-25,28,42H,11-12,14-16H2,1-9H3,(H,38,43)(H,39,44);10,18,21-24,27,41H,11-12,14-15H2,1-9H3,(H,37,44)(H,38,45);1-2H3/t19-,22-,23?,24-,25-,28-;18-,21-,22?,23-,24-,27-;/m00./s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane?

tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane has a molecular weight of 1403.64 g/mol, XLogP of 7.10, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-19-(methoxymethoxy)-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate;ethane is sourced from PubChem (CID 91182707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).