deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate

C78H101F3N8O18 — CID 164978533

About deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate

deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate (PubChem CID 164978533) has the molecular formula C78H101F3N8O18 and a molecular weight of 1496.70 g/mol. Its IUPAC name is deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate
• PubChem CID: 164978533
• Molecular Formula: C78H101F3N8O18
• Molecular Weight: 1496.70 g/mol
• Exact Mass: 1495.72
• IUPAC Name: deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate
• SMILES: C.CC(=O)OCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)C(C)C.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCO.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)C(C)C.[2H]CF
• InChI: InChI=1S/C37H45FN4O8.C25H25FN2O5.C14H24N2O5.CH3F.CH4/c1-7-37(48)27-14-30-32-25(16-42(30)35(46)26(27)17-50-36(37)47)23(24-12-20(4)28(38)15-29(24)41-32)10-8-9-11-49-18-39-34(45)21(5)13-31(43)22(6)40-33(44)19(2)3;1-3-25(32)18-9-21-22-16(11-28(21)23(30)17(18)12-33-24(25)31)14(6-4-5-7-29)15-8-13(2)19(26)10-20(15)27-22;1-8(2)13(19)16-10(4)12(18)6-9(3)14(20)15-7-21-11(5)17;1-2;/h12,14-15,19,21-22,48H,7-11,13,16-18H2,1-6H3,(H,39,45)(H,40,44);8-10,29,32H,3-7,11-12H2,1-2H3;8-10H,6-7H2,1-5H3,(H,15,20)(H,16,19);1H3;1H4/t21-,22+,37+;25-;9-,10+;;/m101../s1/i;;;1D
• InChIKey: FDDIJRWZULGKQK-OTRPLYHOSA-N
• XLogP: 8.14
• TPSA: 369.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1496.70
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate?

The IUPAC name of deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate (CID 164978533) is deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate.

What is the SMILES notation for deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate?

The canonical SMILES for deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate is C.CC(=O)OCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)C(C)C.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCO.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)C(C)C.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate?

The InChIKey is FDDIJRWZULGKQK-OTRPLYHOSA-N. The full InChI is InChI=1S/C37H45FN4O8.C25H25FN2O5.C14H24N2O5.CH3F.CH4/c1-7-37(48)27-14-30-32-25(16-42(30)35(46)26(27)17-50-36(37)47)23(24-12-20(4)28(38)15-29(24)41-32)10-8-9-11-49-18-39-34(45)21(5)13-31(43)22(6)40-33(44)19(2)3;1-3-25(32)18-9-21-22-16(11-28(21)23(30)17(18)12-33-24(25)31)14(6-4-5-7-29)15-8-13(2)19(26)10-20(15)27-22;1-8(2)13(19)16-10(4)12(18)6-9(3)14(20)15-7-21-11(5)17;1-2;/h12,14-15,19,21-22,48H,7-11,13,16-18H2,1-6H3,(H,39,45)(H,40,44);8-10,29,32H,3-7,11-12H2,1-2H3;8-10H,6-7H2,1-5H3,(H,15,20)(H,16,19);1H3;1H4/t21-,22+,37+;25-;9-,10+;;/m101../s1/i;;;1D;.

What are the key properties of deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate?

deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate has a molecular weight of 1496.70 g/mol, XLogP of 8.14, 27 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2R,5S)-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane;[[(2R,5S)-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]methyl acetate is sourced from PubChem (CID 164978533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).