(12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one

C27H32O10 — CID 86574564

About (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one

(12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one (PubChem CID 86574564) has the molecular formula C27H32O10 and a molecular weight of 516.54 g/mol. Its IUPAC name is (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one.

Molecular Properties

• Compound Name: (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one
• PubChem CID: 86574564
• Molecular Formula: C27H32O10
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one
• SMILES: COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OCC[C@@](C)(O)C(=O)O[C@@H]2[C@@](C)(O)[C@@H](C)C3)OCO4
• InChI: InChI=1S/C27H32O10/c1-13-9-14-10-17-21(36-12-35-17)23-18(14)19-15(11-16(31-4)20(32-5)22(19)33-6)24(27(13,3)30)37-25(28)26(2,29)7-8-34-23/h10-11,13,24,29-30H,7-9,12H2,1-6H3/t13-,24-,26+,27-/m0/s1
• InChIKey: QNZLKOGOHVPVPC-UAWKVFHISA-N
• XLogP: 3.17
• TPSA: 122.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one?

The IUPAC name of (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one (CID 86574564) is (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one.

What is the SMILES notation for (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one?

The canonical SMILES for (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one is COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OCC[C@@](C)(O)C(=O)O[C@@H]2[C@@](C)(O)[C@@H](C)C3)OCO4.

What is the InChIKey of (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one?

The InChIKey is QNZLKOGOHVPVPC-UAWKVFHISA-N. The full InChI is InChI=1S/C27H32O10/c1-13-9-14-10-17-21(36-12-35-17)23-18(14)19-15(11-16(31-4)20(32-5)22(19)33-6)24(27(13,3)30)37-25(28)26(2,29)7-8-34-23/h10-11,13,24,29-30H,7-9,12H2,1-6H3/t13-,24-,26+,27-/m0/s1.

What are the key properties of (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one?

(12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one has a molecular weight of 516.54 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one is sourced from PubChem (CID 86574564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).