(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C70H98N6O26 — CID 167612219

About (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 167612219) has the molecular formula C70H98N6O26 and a molecular weight of 1439.57 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 167612219
• Molecular Formula: C70H98N6O26
• Molecular Weight: 1439.57 g/mol
• Exact Mass: 1438.65
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C(=O)OCc4ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(C)C)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4)c(O)ccc3nc2-1
• InChI: InChI=1S/C70H98N6O26/c1-7-70(90)50-36-53-58-45(37-76(53)65(85)49(50)40-99-68(70)88)35-47-48(54(78)14-13-51(47)72-58)38-75(5)69(89)100-39-43-11-12-52(56(33-43)101-67-61(82)59(80)60(81)62(102-67)66(86)87)73-63(83)42(4)32-55(79)57(41(2)3)74-64(84)44(10-8-9-16-71)34-46(77)15-17-92-20-21-94-24-25-96-28-29-98-31-30-97-27-26-95-23-22-93-19-18-91-6/h11-14,33,35-36,41-42,44,57,59-62,67,78,80-82,90H,7-10,15-32,34,37-40,71H2,1-6H3,(H,73,83)(H,74,84)(H,86,87)/t42-,44-,57+,59+,60+,61-,62+,67-,70+/m1/s1
• InChIKey: YHEIWNXDGODTEX-VMNCQEDQSA-N
• XLogP: 2.36
• TPSA: 439.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.57
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 167612219) is (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C(=O)OCc4ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(C)C)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4)c(O)ccc3nc2-1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is YHEIWNXDGODTEX-VMNCQEDQSA-N. The full InChI is InChI=1S/C70H98N6O26/c1-7-70(90)50-36-53-58-45(37-76(53)65(85)49(50)40-99-68(70)88)35-47-48(54(78)14-13-51(47)72-58)38-75(5)69(89)100-39-43-11-12-52(56(33-43)101-67-61(82)59(80)60(81)62(102-67)66(86)87)73-63(83)42(4)32-55(79)57(41(2)3)74-64(84)44(10-8-9-16-71)34-46(77)15-17-92-20-21-94-24-25-96-28-29-98-31-30-97-27-26-95-23-22-93-19-18-91-6/h11-14,33,35-36,41-42,44,57,59-62,67,78,80-82,90H,7-10,15-32,34,37-40,71H2,1-6H3,(H,73,83)(H,74,84)(H,86,87)/t42-,44-,57+,59+,60+,61-,62+,67-,70+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1439.57 g/mol, XLogP of 2.36, 46 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-5-[[[(19S)-19-ethyl-7,19-dihydroxy-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-8-yl]methyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167612219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).