3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione

C32H31NO13 — CID 163193553

About 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione

3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione (PubChem CID 163193553) has the molecular formula C32H31NO13 and a molecular weight of 637.59 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione
• PubChem CID: 163193553
• Molecular Formula: C32H31NO13
• Molecular Weight: 637.59 g/mol
• Exact Mass: 637.18
• IUPAC Name: 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione
• SMILES: [H]/N=c1\c(=O)c2ccc(C)c3c(=O)oc4c5c(O[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@H](O)[C@H](O)C6O)cccc5c(O)c1c4c23
• InChI: InChI=1S/C32H31NO13/c1-9-7-8-13-17-15(9)30(41)45-28-16-12(23(36)19(18(17)28)20(33)24(13)37)5-4-6-14(16)44-32-29(26(39)22(35)11(3)43-32)46-31-27(40)25(38)21(34)10(2)42-31/h4-8,10-11,21-22,25-27,29,31-36,38-40H,1-3H3/b33-20-/t10-,11+,21+,22+,25+,26+,27?,29-,31-,32+/m1/s1
• InChIKey: FVSJXGWFLSEPJG-LVKJLKDHSA-N
• XLogP: 0.04
• TPSA: 229.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.59
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione?

The IUPAC name of 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione (CID 163193553) is 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione.

What is the SMILES notation for 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione?

The canonical SMILES for 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione is [H]/N=c1\c(=O)c2ccc(C)c3c(=O)oc4c5c(O[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@H](O)[C@H](O)C6O)cccc5c(O)c1c4c23.

What is the InChIKey of 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione?

The InChIKey is FVSJXGWFLSEPJG-LVKJLKDHSA-N. The full InChI is InChI=1S/C32H31NO13/c1-9-7-8-13-17-15(9)30(41)45-28-16-12(23(36)19(18(17)28)20(33)24(13)37)5-4-6-14(16)44-32-29(26(39)22(35)11(3)43-32)46-31-27(40)25(38)21(34)10(2)42-31/h4-8,10-11,21-22,25-27,29,31-36,38-40H,1-3H3/b33-20-/t10-,11+,21+,22+,25+,26+,27?,29-,31-,32+/m1/s1.

What are the key properties of 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione?

3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione has a molecular weight of 637.59 g/mol, XLogP of 0.04, 4 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione is sourced from PubChem (CID 163193553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).