3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione

C33H32O14 — CID 73291753

About 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione

3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione (PubChem CID 73291753) has the molecular formula C33H32O14 and a molecular weight of 652.61 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione
• PubChem CID: 73291753
• Molecular Formula: C33H32O14
• Molecular Weight: 652.61 g/mol
• Exact Mass: 652.18
• IUPAC Name: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione
• SMILES: C=Cc1cc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c4c4oc(=O)c(c1)c2c34
• InChI: InChI=1S/C33H32O14/c1-5-13-9-15-18-17(10-13)44-31(40)21-20(18)27(46-30(15)39)19-14(24(21)36)7-6-8-16(19)45-33-29(25(37)22(34)11(2)43-33)47-32-26(38)28(41-4)23(35)12(3)42-32/h5-12,22-23,25-26,28-29,32-38H,1H2,2-4H3/t11-,12+,22+,23-,25+,26+,28-,29-,32+,33+/m1/s1
• InChIKey: OAKOVDUSBXBQJY-KWCUSMKISA-N
• XLogP: 1.70
• TPSA: 207.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.61
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
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,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione?

The IUPAC name of 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione (CID 73291753) is 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione.

What is the SMILES notation for 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione?

The canonical SMILES for 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione is C=Cc1cc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c4c4oc(=O)c(c1)c2c34.

What is the InChIKey of 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione?

The InChIKey is OAKOVDUSBXBQJY-KWCUSMKISA-N. The full InChI is InChI=1S/C33H32O14/c1-5-13-9-15-18-17(10-13)44-31(40)21-20(18)27(46-30(15)39)19-14(24(21)36)7-6-8-16(19)45-33-29(25(37)22(34)11(2)43-33)47-32-26(38)28(41-4)23(35)12(3)42-32/h5-12,22-23,25-26,28-29,32-38H,1H2,2-4H3/t11-,12+,22+,23-,25+,26+,28-,29-,32+,33+/m1/s1.

What are the key properties of 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione?

3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione has a molecular weight of 652.61 g/mol, XLogP of 1.70, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione is sourced from PubChem (CID 73291753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).