3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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

C33H33NO13 — CID 162975642

About 3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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 162975642) has the molecular formula C33H33NO13 and a molecular weight of 651.62 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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: 162975642
• Molecular Formula: C33H33NO13
• Molecular Weight: 651.62 g/mol
• Exact Mass: 651.20
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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](OC)[C@@H]6O)cccc5c(O)c1c4c23
• InChI: InChI=1S/C33H33NO13/c1-10-8-9-14-18-16(10)31(41)46-28-17-13(24(37)20(19(18)28)21(34)25(14)38)6-5-7-15(17)45-33-30(26(39)22(35)11(2)44-33)47-32-27(40)29(42-4)23(36)12(3)43-32/h5-9,11-12,22-23,26-27,29-30,32-37,39-40H,1-4H3/b34-21-/t11-,12+,22-,23-,26+,27+,29+,30-,32+,33+/m1/s1
• InChIKey: PGPBQOOTKKWKJL-YPBFQLMBSA-N
• XLogP: 0.69
• TPSA: 218.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.62
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
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,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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 162975642) is 3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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](OC)[C@@H]6O)cccc5c(O)c1c4c23.

What is the InChIKey of 3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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 PGPBQOOTKKWKJL-YPBFQLMBSA-N. The full InChI is InChI=1S/C33H33NO13/c1-10-8-9-14-18-16(10)31(41)46-28-17-13(24(37)20(19(18)28)21(34)25(14)38)6-5-7-15(17)45-33-30(26(39)22(35)11(2)44-33)47-32-27(40)29(42-4)23(36)12(3)43-32/h5-9,11-12,22-23,26-27,29-30,32-37,39-40H,1-4H3/b34-21-/t11-,12+,22-,23-,26+,27+,29+,30-,32+,33+/m1/s1.

What are the key properties of 3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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 651.62 g/mol, XLogP of 0.69, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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 162975642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).