(3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione

C31H33NO11 — CID 163111894

About (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione

(3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione (PubChem CID 163111894) has the molecular formula C31H33NO11 and a molecular weight of 595.60 g/mol. Its IUPAC name is (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione.

Molecular Properties

• Compound Name: (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
• PubChem CID: 163111894
• Molecular Formula: C31H33NO11
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.21
• IUPAC Name: (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
• SMILES: CCC(C)C[C@@H]1C(=O)OC2c3cc(C)cc(O)c3C3=C(C(=O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc4C3=O)N21
• InChI: InChI=1S/C31H33NO11/c1-4-12(2)9-16-30(40)43-29-15-8-13(3)10-17(34)20(15)22-23(32(16)29)26(37)21-14(24(22)35)6-5-7-18(21)41-31-28(39)27(38)25(36)19(11-33)42-31/h5-8,10,12,16,19,25,27-29,31,33-34,36,38-39H,4,9,11H2,1-3H3/t12?,16-,19?,25?,27?,28?,29?,31?/m1/s1
• InChIKey: OJFMRHQLCSMKQO-ITJYZPFTSA-N
• XLogP: 1.35
• TPSA: 183.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione?

The IUPAC name of (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione (CID 163111894) is (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione.

What is the SMILES notation for (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione?

The canonical SMILES for (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione is CCC(C)C[C@@H]1C(=O)OC2c3cc(C)cc(O)c3C3=C(C(=O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc4C3=O)N21.

What is the InChIKey of (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione?

The InChIKey is OJFMRHQLCSMKQO-ITJYZPFTSA-N. The full InChI is InChI=1S/C31H33NO11/c1-4-12(2)9-16-30(40)43-29-15-8-13(3)10-17(34)20(15)22-23(32(16)29)26(37)21-14(24(22)35)6-5-7-18(21)41-31-28(39)27(38)25(36)19(11-33)42-31/h5-8,10,12,16,19,25,27-29,31,33-34,36,38-39H,4,9,11H2,1-3H3/t12?,16-,19?,25?,27?,28?,29?,31?/m1/s1.

What are the key properties of (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione?

(3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione has a molecular weight of 595.60 g/mol, XLogP of 1.35, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-11-hydroxy-9-methyl-3-(2-methylbutyl)-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione is sourced from PubChem (CID 163111894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).