[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate

C125H160N12O24 — CID 162160560

About [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate

[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate (PubChem CID 162160560) has the molecular formula C125H160N12O24 and a molecular weight of 2214.71 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate
• PubChem CID: 162160560
• Molecular Formula: C125H160N12O24
• Molecular Weight: 2214.71 g/mol
• Exact Mass: 2213.17
• IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate
• SMILES: C=C1C2=C(C=C3c4nc5ccc(O)cc5c(CC)c4CN13)[C@](CC)(OC(=O)CC[C@H](C)CC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCC)C(=O)OC2.C=C1C2=C(C=C3c4nc5ccc(O)cc5c(CC)c4CN13)[C@](CC)(OC(=O)CC[C@H](C)CC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)C(=O)OC2.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(OC(=O)CC[C@H](C)CC(=O)[C@@H](CC(N)=O)NC(=O)CCC)cc3c2CC)[C@@]1(O)CC
• InChI: InChI=1S/C47H64N4O8.C41H52N4O8.C37H44N4O8/c1-6-9-10-11-12-13-14-15-16-17-18-19-43(55)49-39(27-42(48)54)41(53)24-30(4)20-23-44(56)59-47(8-3)37-26-40-45-35(28-51(40)31(5)36(37)29-58-46(47)57)33(7-2)34-25-32(52)21-22-38(34)50-45;1-6-9-10-11-12-13-37(49)43-33(21-36(42)48)35(47)18-24(4)14-17-38(50)53-41(8-3)31-20-34-39-29(22-45(34)25(5)30(31)23-52-40(41)51)27(7-2)28-19-26(46)15-16-32(28)44-39;1-6-9-33(44)39-29(17-32(38)43)31(42)14-20(4)10-13-34(45)49-22-11-12-28-24(15-22)23(7-2)25-18-41-30(35(25)40-28)16-27-26(36(41)46)19-48-21(5)37(27,47)8-3/h21-22,25-26,30,39,52H,5-20,23-24,27-29H2,1-4H3,(H2,48,54)(H,49,55);15-16,19-20,24,33,46H,5-14,17-18,21-23H2,1-4H3,(H2,42,48)(H,43,49);11-12,15-16,20,29,47H,5-10,13-14,17-19H2,1-4H3,(H2,38,43)(H,39,44)/t30-,39+,47-;24-,33+,41-;20-,29+,37+/m000/s1
• InChIKey: ZMKMPSMWPWKEOA-INLSRFHOSA-N
• XLogP: 18.07
• TPSA: 536.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2214.71
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate?

The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate (CID 162160560) is [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate?

The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate is C=C1C2=C(C=C3c4nc5ccc(O)cc5c(CC)c4CN13)[C@](CC)(OC(=O)CC[C@H](C)CC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCC)C(=O)OC2.C=C1C2=C(C=C3c4nc5ccc(O)cc5c(CC)c4CN13)[C@](CC)(OC(=O)CC[C@H](C)CC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)C(=O)OC2.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(OC(=O)CC[C@H](C)CC(=O)[C@@H](CC(N)=O)NC(=O)CCC)cc3c2CC)[C@@]1(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate?

The InChIKey is ZMKMPSMWPWKEOA-INLSRFHOSA-N. The full InChI is InChI=1S/C47H64N4O8.C41H52N4O8.C37H44N4O8/c1-6-9-10-11-12-13-14-15-16-17-18-19-43(55)49-39(27-42(48)54)41(53)24-30(4)20-23-44(56)59-47(8-3)37-26-40-45-35(28-51(40)31(5)36(37)29-58-46(47)57)33(7-2)34-25-32(52)21-22-38(34)50-45;1-6-9-10-11-12-13-37(49)43-33(21-36(42)48)35(47)18-24(4)14-17-38(50)53-41(8-3)31-20-34-39-29(22-45(34)25(5)30(31)23-52-40(41)51)27(7-2)28-19-26(46)15-16-32(28)44-39;1-6-9-33(44)39-29(17-32(38)43)31(42)14-20(4)10-13-34(45)49-22-11-12-28-24(15-22)23(7-2)25-18-41-30(35(25)40-28)16-27-26(36(41)46)19-48-21(5)37(27,47)8-3/h21-22,25-26,30,39,52H,5-20,23-24,27-29H2,1-4H3,(H2,48,54)(H,49,55);15-16,19-20,24,33,46H,5-14,17-18,21-23H2,1-4H3,(H2,42,48)(H,43,49);11-12,15-16,20,29,47H,5-10,13-14,17-19H2,1-4H3,(H2,38,43)(H,39,44)/t30-,39+,47-;24-,33+,41-;20-,29+,37+/m000/s1.

What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate?

[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate has a molecular weight of 2214.71 g/mol, XLogP of 18.07, 56 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-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-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate is sourced from PubChem (CID 162160560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).