(3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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

C28H28N2O9 — CID 71473251

About (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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

(3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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 71473251) has the molecular formula C28H28N2O9 and a molecular weight of 536.54 g/mol. Its IUPAC name is (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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: (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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: 71473251
• Molecular Formula: C28H28N2O9
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.18
• IUPAC Name: (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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: Cc1cc(O)c2c(c1)[C@H]1OC(=O)[C@H](CCN)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O
• InChI: InChI=1S/C28H28N2O9/c1-11-8-14-20(16(31)9-11)22-23(30-15(6-7-29)28(36)39-27(14)30)26(35)21-13(25(22)34)4-3-5-18(21)38-19-10-17(32)24(33)12(2)37-19/h3-5,8-9,12,15,17,19,24,27,31-33H,6-7,10,29H2,1-2H3/t12-,15-,17+,19-,24-,27+/m0/s1
• InChIKey: FODSIECXJZGTRS-IDWFTVNPSA-N
• XLogP: 1.31
• TPSA: 168.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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 (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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 71473251) is (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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 (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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 (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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 Cc1cc(O)c2c(c1)[C@H]1OC(=O)[C@H](CCN)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O.

What is the InChIKey of (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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 FODSIECXJZGTRS-IDWFTVNPSA-N. The full InChI is InChI=1S/C28H28N2O9/c1-11-8-14-20(16(31)9-11)22-23(30-15(6-7-29)28(36)39-27(14)30)26(35)21-13(25(22)34)4-3-5-18(21)38-19-10-17(32)24(33)12(2)37-19/h3-5,8-9,12,15,17,19,24,27,31-33H,6-7,10,29H2,1-2H3/t12-,15-,17+,19-,24-,27+/m0/s1.

What are the key properties of (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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?

(3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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 536.54 g/mol, XLogP of 1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-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 71473251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).