(1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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 163064388

About (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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

(1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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 163064388) has the molecular formula C27H28O13 and a molecular weight of 560.51 g/mol. Its IUPAC name is (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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: (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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: 163064388
• Molecular Formula: C27H28O13
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.15
• IUPAC Name: (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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](O[C@@H]2CC[C@@]3(C)Oc4cc5c(c(O)c4[C@H]2O3)C(=O)c2c(O)cc(O)cc2C5=O)O[C@H]1CO
• InChI: InChI=1S/C27H28O13/c1-27-4-3-13(37-26-23(35)22(34)25(36-2)15(8-28)38-26)24(40-27)18-14(39-27)7-11-17(21(18)33)20(32)16-10(19(11)31)5-9(29)6-12(16)30/h5-7,13,15,22-26,28-30,33-35H,3-4,8H2,1-2H3/t13-,15+,22+,23+,24+,25+,26+,27+/m1/s1
• InChIKey: UJFRXIHRUIYXDV-SNLMKFAWSA-N
• XLogP: 0.38
• 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	0.38
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 (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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 (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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 163064388) is (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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 (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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 (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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](O[C@@H]2CC[C@@]3(C)Oc4cc5c(c(O)c4[C@H]2O3)C(=O)c2c(O)cc(O)cc2C5=O)O[C@H]1CO.

What is the InChIKey of (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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 UJFRXIHRUIYXDV-SNLMKFAWSA-N. The full InChI is InChI=1S/C27H28O13/c1-27-4-3-13(37-26-23(35)22(34)25(36-2)15(8-28)38-26)24(40-27)18-14(39-27)7-11-17(21(18)33)20(32)16-10(19(11)31)5-9(29)6-12(16)30/h5-7,13,15,22-26,28-30,33-35H,3-4,8H2,1-2H3/t13-,15+,22+,23+,24+,25+,26+,27+/m1/s1.

What are the key properties of (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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?

(1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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 0.38, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-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 163064388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).