(3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C50H52N6O22 — CID 167336089

About (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 167336089) has the molecular formula C50H52N6O22 and a molecular weight of 1088.99 g/mol. Its IUPAC name is (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 167336089
• Molecular Formula: C50H52N6O22
• Molecular Weight: 1088.99 g/mol
• Exact Mass: 1088.31
• IUPAC Name: (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(OC(=O)OCc2ccc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)c(NC(=O)CN(C)C(=O)CCN3C(=O)C=CC3=O)c2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(CO)(CO)CO)OCO3
• InChI: InChI=1S/C50H52N6O22/c1-3-50(28-12-31-39-26(15-56(31)44(67)27(28)18-72-47(50)70)25(14-51-49(19-57,20-58)21-59)24-11-33-34(75-22-74-33)13-29(24)53-39)78-48(71)73-17-23-4-5-32(76-46-42(66)40(64)41(65)43(77-46)45(68)69)30(10-23)52-35(60)16-54(2)36(61)8-9-55-37(62)6-7-38(55)63/h4-7,10-13,40-43,46,51,57-59,64-66H,3,8-9,14-22H2,1-2H3,(H,52,60)(H,68,69)/t40-,41-,42?,43?,46+,50-/m0/s1
• InChIKey: JQRXHKBXBPIECA-WSJUBGFHSA-N
• XLogP: -2.04
• TPSA: 391.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.99
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 167336089) is (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(OC(=O)OCc2ccc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)c(NC(=O)CN(C)C(=O)CCN3C(=O)C=CC3=O)c2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(CO)(CO)CO)OCO3.

What is the InChIKey of (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is JQRXHKBXBPIECA-WSJUBGFHSA-N. The full InChI is InChI=1S/C50H52N6O22/c1-3-50(28-12-31-39-26(15-56(31)44(67)27(28)18-72-47(50)70)25(14-51-49(19-57,20-58)21-59)24-11-33-34(75-22-74-33)13-29(24)53-39)78-48(71)73-17-23-4-5-32(76-46-42(66)40(64)41(65)43(77-46)45(68)69)30(10-23)52-35(60)16-54(2)36(61)8-9-55-37(62)6-7-38(55)63/h4-7,10-13,40-43,46,51,57-59,64-66H,3,8-9,14-22H2,1-2H3,(H,52,60)(H,68,69)/t40-,41-,42?,43?,46+,50-/m0/s1.

What are the key properties of (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1088.99 g/mol, XLogP of -2.04, 19 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6S)-6-[4-[[(5S)-14-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl]oxycarbonyloxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167336089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).