[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate

C63H72N6O14 — CID 157495855

About [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate (PubChem CID 157495855) has the molecular formula C63H72N6O14 and a molecular weight of 1137.30 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate
• PubChem CID: 157495855
• Molecular Formula: C63H72N6O14
• Molecular Weight: 1137.30 g/mol
• Exact Mass: 1136.51
• IUPAC Name: [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate
• SMILES: CC[C@H]1O[C@@H](Oc2cc3c(=O)n(CCNC)c4c5cc6c(cc5ncc4c3cc2C)OCO6)[C@H](OC(C)=O)[C@@H](C)[C@H]1C.CNCCn1c(=O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]3OC(C)=O)c(C)cc2c2cnc3cc4c(cc3c21)OCO4
• InChI: InChI=1S/C32H37N3O7.C31H35N3O7/c1-7-25-17(3)18(4)30(40-19(5)36)32(41-25)42-26-11-21-20(10-16(26)2)23-14-34-24-13-28-27(38-15-39-28)12-22(24)29(23)35(31(21)37)9-8-33-6;1-15-9-20-21(10-25(15)41-31-29(40-19(5)35)17(3)16(2)18(4)39-31)30(36)34(8-7-32-6)28-22-11-26-27(38-14-37-26)12-24(22)33-13-23(20)28/h10-14,17-18,25,30,32-33H,7-9,15H2,1-6H3;9-13,16-18,29,31-32H,7-8,14H2,1-6H3/t17-,18+,25-,30-,32+;16-,17+,18-,29-,31-/m10/s1
• InChIKey: BXVFAZIUGKBIOM-XPDQODFRSA-N
• XLogP: 8.96
• TPSA: 220.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.30
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate (CID 157495855) is [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate is CC[C@H]1O[C@@H](Oc2cc3c(=O)n(CCNC)c4c5cc6c(cc5ncc4c3cc2C)OCO6)[C@H](OC(C)=O)[C@@H](C)[C@H]1C.CNCCn1c(=O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]3OC(C)=O)c(C)cc2c2cnc3cc4c(cc3c21)OCO4.

What is the InChIKey of [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate?

The InChIKey is BXVFAZIUGKBIOM-XPDQODFRSA-N. The full InChI is InChI=1S/C32H37N3O7.C31H35N3O7/c1-7-25-17(3)18(4)30(40-19(5)36)32(41-25)42-26-11-21-20(10-16(26)2)23-14-34-24-13-28-27(38-15-39-28)12-22(24)29(23)35(31(21)37)9-8-33-6;1-15-9-20-21(10-25(15)41-31-29(40-19(5)35)17(3)16(2)18(4)39-31)30(36)34(8-7-32-6)28-22-11-26-27(38-14-37-26)12-24(22)33-13-23(20)28/h10-14,17-18,25,30,32-33H,7-9,15H2,1-6H3;9-13,16-18,29,31-32H,7-8,14H2,1-6H3/t17-,18+,25-,30-,32+;16-,17+,18-,29-,31-/m10/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate?

[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate has a molecular weight of 1137.30 g/mol, XLogP of 8.96, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[[16-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 157495855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).