(5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one

C32H41NO8 — CID 162939553

About (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one

(5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one (PubChem CID 162939553) has the molecular formula C32H41NO8 and a molecular weight of 567.68 g/mol. Its IUPAC name is (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one.

Molecular Properties

• Compound Name: (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one
• PubChem CID: 162939553
• Molecular Formula: C32H41NO8
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.28
• IUPAC Name: (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one
• SMILES: CCCCC[C@H](C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1)c1cc(O)c(O)c(OCc2cccc(O)c2)c1
• InChI: InChI=1S/C32H41NO8/c1-2-3-4-7-23(15-27(36)18-26(35)11-9-21-10-12-28(37)30(14-21)41-20-33)24-16-29(38)32(39)31(17-24)40-19-22-6-5-8-25(34)13-22/h5-6,8,10,12-14,16-17,23,27,34,36-39H,2-4,7,9,11,15,18-20,33H2,1H3/t23-,27-/m1/s1
• InChIKey: MQAATIMVLNZSFX-YIXXDRMTSA-N
• XLogP: 5.39
• TPSA: 162.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one?

The IUPAC name of (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one (CID 162939553) is (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one.

What is the SMILES notation for (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one?

The canonical SMILES for (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one is CCCCC[C@H](C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1)c1cc(O)c(O)c(OCc2cccc(O)c2)c1.

What is the InChIKey of (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one?

The InChIKey is MQAATIMVLNZSFX-YIXXDRMTSA-N. The full InChI is InChI=1S/C32H41NO8/c1-2-3-4-7-23(15-27(36)18-26(35)11-9-21-10-12-28(37)30(14-21)41-20-33)24-16-29(38)32(39)31(17-24)40-19-22-6-5-8-25(34)13-22/h5-6,8,10,12-14,16-17,23,27,34,36-39H,2-4,7,9,11,15,18-20,33H2,1H3/t23-,27-/m1/s1.

What are the key properties of (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one?

(5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one has a molecular weight of 567.68 g/mol, XLogP of 5.39, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one is sourced from PubChem (CID 162939553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).