(1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

C27H28O13 — CID 102489275

About (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

(1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione (PubChem CID 102489275) has the molecular formula C27H28O13 and a molecular weight of 560.51 g/mol. Its IUPAC name is (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione.

Molecular Properties

• Compound Name: (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
• PubChem CID: 102489275
• Molecular Formula: C27H28O13
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.15
• IUPAC Name: (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
• SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)c3c(c2)C(=O)c2cc4c(c(O)c2C3=O)[C@@H]2O[C@@](C)(CC[C@H]2O)O4)O[C@@H]1CO
• InChI: InChI=1S/C27H28O13/c1-27-4-3-12(29)24(40-27)18-14(39-27)7-11-17(21(18)33)20(32)16-10(19(11)31)5-9(6-13(16)30)37-26-23(35)22(34)25(36-2)15(8-28)38-26/h5-7,12,15,22-26,28-30,33-35H,3-4,8H2,1-2H3/t12-,15-,22-,23-,24-,25-,26-,27+/m1/s1
• InChIKey: OGWDZVKWOGYLTC-KORVEANZSA-N
• XLogP: 0.03
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?

The IUPAC name of (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione (CID 102489275) is (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione.

What is the SMILES notation for (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?

The canonical SMILES for (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione is CO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)c3c(c2)C(=O)c2cc4c(c(O)c2C3=O)[C@@H]2O[C@@](C)(CC[C@H]2O)O4)O[C@@H]1CO.

What is the InChIKey of (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?

The InChIKey is OGWDZVKWOGYLTC-KORVEANZSA-N. The full InChI is InChI=1S/C27H28O13/c1-27-4-3-12(29)24(40-27)18-14(39-27)7-11-17(21(18)33)20(32)16-10(19(11)31)5-9(6-13(16)30)37-26-23(35)22(34)25(36-2)15(8-28)38-26/h5-7,12,15,22-26,28-30,33-35H,3-4,8H2,1-2H3/t12-,15-,22-,23-,24-,25-,26-,27+/m1/s1.

What are the key properties of (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?

(1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione has a molecular weight of 560.51 g/mol, XLogP of 0.03, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione is sourced from PubChem (CID 102489275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).