(3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one

C31H52N4O5 — CID 58066057

About (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one

(3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one (PubChem CID 58066057) has the molecular formula C31H52N4O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one.

Molecular Properties

• Compound Name: (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one
• PubChem CID: 58066057
• Molecular Formula: C31H52N4O5
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.39
• IUPAC Name: (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@@H](O)C[C@H](C(=O)CC2CCN(C)C2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H52N4O5/c1-21(2)25(15-23-9-10-30(39-7)31(17-23)40-14-8-13-38-6)18-27(33-34-32)29(37)19-26(22(3)4)28(36)16-24-11-12-35(5)20-24/h9-10,17,21-22,24-27,29,37H,8,11-16,18-20H2,1-7H3/t24?,25-,26-,27-,29-/m0/s1
• InChIKey: IJDOZAJSXSVBSX-JSIDYRCWSA-N
• XLogP: 5.93
• TPSA: 116.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one?

The IUPAC name of (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one (CID 58066057) is (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one.

What is the SMILES notation for (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one?

The canonical SMILES for (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one is COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@@H](O)C[C@H](C(=O)CC2CCN(C)C2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one?

The InChIKey is IJDOZAJSXSVBSX-JSIDYRCWSA-N. The full InChI is InChI=1S/C31H52N4O5/c1-21(2)25(15-23-9-10-30(39-7)31(17-23)40-14-8-13-38-6)18-27(33-34-32)29(37)19-26(22(3)4)28(36)16-24-11-12-35(5)20-24/h9-10,17,21-22,24-27,29,37H,8,11-16,18-20H2,1-7H3/t24?,25-,26-,27-,29-/m0/s1.

What are the key properties of (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one?

(3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one has a molecular weight of 560.78 g/mol, XLogP of 5.93, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S,8S)-6-azido-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-1-(1-methylpyrrolidin-3-yl)-3-propan-2-yldecan-2-one is sourced from PubChem (CID 58066057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).