lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

C54H73LiN4O14 — CID 144893128

About lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (PubChem CID 144893128) has the molecular formula C54H73LiN4O14 and a molecular weight of 1009.13 g/mol. Its IUPAC name is lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

Molecular Properties

• Compound Name: lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
• PubChem CID: 144893128
• Molecular Formula: C54H73LiN4O14
• Molecular Weight: 1009.13 g/mol
• Exact Mass: 1008.53
• IUPAC Name: lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
• SMILES: CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc5n4C(=O)OCCO[C@@H](COc4ccc5[n-]c6c(c5c4)CCN4CC5C[C@@H]6C4[C@@H](CC)[C@H]5C)[C@@H](O)[C@H](O)[C@H](O)CO)CCN(C2)C13.[Li+]
• InChI: InChI=1S/C54H73N4O14.Li/c1-4-28-16-27-17-38-45(28)56(21-27)13-11-34-36-20-31(71-53-52(66)51(65)49(63)42(24-60)72-53)7-9-40(36)58(47(34)38)54(67)69-15-14-68-43(50(64)48(62)41(61)23-59)25-70-30-6-8-39-35(19-30)33-10-12-57-22-29-18-37(44(33)55-39)46(57)32(5-2)26(29)3;/h6-9,19-20,26-29,32,37-38,41-43,45-46,48-53,59-66H,4-5,10-18,21-25H2,1-3H3;/q-1;+1/t26-,27-,28-,29?,32-,37-,38+,41+,42+,43-,45?,46?,48+,49+,50+,51-,52+,53?;/m0./s1
• InChIKey: NOCIXIBXUNJRMP-FYFAMCMOSA-N
• XLogP: -0.78
• TPSA: 250.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.13
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?

The IUPAC name of lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (CID 144893128) is lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

What is the SMILES notation for lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?

The canonical SMILES for lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc5n4C(=O)OCCO[C@@H](COc4ccc5[n-]c6c(c5c4)CCN4CC5C[C@@H]6C4[C@@H](CC)[C@H]5C)[C@@H](O)[C@H](O)[C@H](O)CO)CCN(C2)C13.[Li+].

What is the InChIKey of lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?

The InChIKey is NOCIXIBXUNJRMP-FYFAMCMOSA-N. The full InChI is InChI=1S/C54H73N4O14.Li/c1-4-28-16-27-17-38-45(28)56(21-27)13-11-34-36-20-31(71-53-52(66)51(65)49(63)42(24-60)72-53)7-9-40(36)58(47(34)38)54(67)69-15-14-68-43(50(64)48(62)41(61)23-59)25-70-30-6-8-39-35(19-30)33-10-12-57-22-29-18-37(44(33)55-39)46(57)32(5-2)26(29)3;/h6-9,19-20,26-29,32,37-38,41-43,45-46,48-53,59-66H,4-5,10-18,21-25H2,1-3H3;/q-1;+1/t26-,27-,28-,29?,32-,37-,38+,41+,42+,43-,45?,46?,48+,49+,50+,51-,52+,53?;/m0./s1.

What are the key properties of lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?

lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate has a molecular weight of 1009.13 g/mol, XLogP of -0.78, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[(2S,3S,4R,5R)-1-[[(1R,16S,17S)-17-ethyl-16-methyl-13-aza-3-azanidapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-3,4,5,6-tetrahydroxyhexan-2-yl]oxyethyl (1R,15S,17S)-17-ethyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is sourced from PubChem (CID 144893128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).