(4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one

C31H49NO6 — CID 58066054

About (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one

(4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one (PubChem CID 58066054) has the molecular formula C31H49NO6 and a molecular weight of 531.73 g/mol. Its IUPAC name is (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one.

Molecular Properties

• Compound Name: (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one
• PubChem CID: 58066054
• Molecular Formula: C31H49NO6
• Molecular Weight: 531.73 g/mol
• Exact Mass: 531.36
• IUPAC Name: (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)CCc2ccco2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H49NO6/c1-21(2)24(17-23-10-13-30(36-6)31(18-23)38-16-8-14-35-5)19-27(32)29(34)20-26(22(3)4)28(33)12-11-25-9-7-15-37-25/h7,9-10,13,15,18,21-22,24,26-27,29,34H,8,11-12,14,16-17,19-20,32H2,1-6H3/t24-,26-,27-,29-/m0/s1
• InChIKey: WWMMTXFHKYSNMX-CXXWFMJBSA-N
• XLogP: 5.46
• TPSA: 104.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.73
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one?

The IUPAC name of (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one (CID 58066054) is (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one.

What is the SMILES notation for (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one?

The canonical SMILES for (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)CCc2ccco2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one?

The InChIKey is WWMMTXFHKYSNMX-CXXWFMJBSA-N. The full InChI is InChI=1S/C31H49NO6/c1-21(2)24(17-23-10-13-30(36-6)31(18-23)38-16-8-14-35-5)19-27(32)29(34)20-26(22(3)4)28(33)12-11-25-9-7-15-37-25/h7,9-10,13,15,18,21-22,24,26-27,29,34H,8,11-12,14,16-17,19-20,32H2,1-6H3/t24-,26-,27-,29-/m0/s1.

What are the key properties of (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one?

(4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one has a molecular weight of 531.73 g/mol, XLogP of 5.46, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one is sourced from PubChem (CID 58066054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).