(2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H37NO15 — CID 58966795

About (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58966795) has the molecular formula C29H37NO15 and a molecular weight of 639.61 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 58966795
• Molecular Formula: C29H37NO15
• Molecular Weight: 639.61 g/mol
• Exact Mass: 639.22
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CN1CCC[C@@]23C=C[C@H](O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]2Oc2c(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)ccc(c23)C1
• InChI: InChI=1S/C29H37NO15/c1-30-8-2-6-29-7-5-12(41-27-20(35)16(31)18(33)23(44-27)25(37)38)9-14(29)43-22-13(4-3-11(10-30)15(22)29)42-28-21(36)17(32)19(34)24(45-28)26(39)40/h3-5,7,12,14,16-21,23-24,27-28,31-36H,2,6,8-10H2,1H3,(H,37,38)(H,39,40)/t12-,14-,16+,17+,18+,19+,20-,21-,23+,24+,27-,28-,29+/m0/s1
• InChIKey: CDRVFMFXRRBSIV-HMMABKMTSA-N
• XLogP: -2.58
• TPSA: 245.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58966795) is (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN1CCC[C@@]23C=C[C@H](O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]2Oc2c(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)ccc(c23)C1.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is CDRVFMFXRRBSIV-HMMABKMTSA-N. The full InChI is InChI=1S/C29H37NO15/c1-30-8-2-6-29-7-5-12(41-27-20(35)16(31)18(33)23(44-27)25(37)38)9-14(29)43-22-13(4-3-11(10-30)15(22)29)42-28-21(36)17(32)19(34)24(45-28)26(39)40/h3-5,7,12,14,16-21,23-24,27-28,31-36H,2,6,8-10H2,1H3,(H,37,38)(H,39,40)/t12-,14-,16+,17+,18+,19+,20-,21-,23+,24+,27-,28-,29+/m0/s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 639.61 g/mol, XLogP of -2.58, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[[(1S,13S,15R)-10-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58966795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).