(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C57H75N5O18 — CID 169276704

About (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169276704) has the molecular formula C57H75N5O18 and a molecular weight of 1118.24 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 169276704
• Molecular Formula: C57H75N5O18
• Molecular Weight: 1118.24 g/mol
• Exact Mass: 1117.51
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NCCCNc1cc(COC(=O)NC2(Cc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO)O4)cc3)COC2)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C57H75N5O18/c1-30(64)61-38(7-4-5-18-58)49(71)60-20-6-19-59-39-21-32(10-15-41(39)77-52-47(70)45(68)46(69)48(79-52)50(72)73)27-76-53(74)62-56(28-75-29-56)24-31-8-11-33(12-9-31)51-78-43-23-37-36-14-13-34-22-35(65)16-17-54(34,2)44(36)40(66)25-55(37,3)57(43,80-51)42(67)26-63/h8-12,15-17,21-22,36-38,40,43-48,51-52,59,63,66,68-70H,4-7,13-14,18-20,23-29,58H2,1-3H3,(H,60,71)(H,61,64)(H,62,74)(H,72,73)/t36-,37-,38-,40-,43+,44+,45-,46-,47+,48-,51+,52+,54-,55-,57+/m0/s1
• InChIKey: LTULOEUWVJXYTR-SXPCLCHLSA-N
• XLogP: 1.35
• TPSA: 353.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.24
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169276704) is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H](CCCCN)C(=O)NCCCNc1cc(COC(=O)NC2(Cc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO)O4)cc3)COC2)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is LTULOEUWVJXYTR-SXPCLCHLSA-N. The full InChI is InChI=1S/C57H75N5O18/c1-30(64)61-38(7-4-5-18-58)49(71)60-20-6-19-59-39-21-32(10-15-41(39)77-52-47(70)45(68)46(69)48(79-52)50(72)73)27-76-53(74)62-56(28-75-29-56)24-31-8-11-33(12-9-31)51-78-43-23-37-36-14-13-34-22-35(65)16-17-54(34,2)44(36)40(66)25-55(37,3)57(43,80-51)42(67)26-63/h8-12,15-17,21-22,36-38,40,43-48,51-52,59,63,66,68-70H,4-7,13-14,18-20,23-29,58H2,1-3H3,(H,60,71)(H,61,64)(H,62,74)(H,72,73)/t36-,37-,38-,40-,43+,44+,45-,46-,47+,48-,51+,52+,54-,55-,57+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1118.24 g/mol, XLogP of 1.35, 22 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propylamino]-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]oxetan-3-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169276704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).