(7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione

C32H55NO6 — CID 58153802

About (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione

(7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione (PubChem CID 58153802) has the molecular formula C32H55NO6 and a molecular weight of 549.79 g/mol. Its IUPAC name is (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione.

Molecular Properties

• Compound Name: (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione
• PubChem CID: 58153802
• Molecular Formula: C32H55NO6
• Molecular Weight: 549.79 g/mol
• Exact Mass: 549.40
• IUPAC Name: (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)CCC(C)(C)C(C)=O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C32H55NO6/c1-21(2)25(17-24-11-12-30(38-9)31(18-24)39-16-10-15-37-8)19-27(33)29(36)20-26(22(3)4)28(35)13-14-32(6,7)23(5)34/h11-12,18,21-22,25-27,29,36H,10,13-17,19-20,33H2,1-9H3/t25-,26-,27-,29-/m0/s1
• InChIKey: QGSBDBUTAWXFSL-QFVIIZQESA-N
• XLogP: 5.63
• TPSA: 108.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.79
LogP ≤ 5	5.63
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 (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione?

The IUPAC name of (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione (CID 58153802) is (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione.

What is the SMILES notation for (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione?

The canonical SMILES for (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)CCC(C)(C)C(C)=O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione?

The InChIKey is QGSBDBUTAWXFSL-QFVIIZQESA-N. The full InChI is InChI=1S/C32H55NO6/c1-21(2)25(17-24-11-12-30(38-9)31(18-24)39-16-10-15-37-8)19-27(33)29(36)20-26(22(3)4)28(35)13-14-32(6,7)23(5)34/h11-12,18,21-22,25-27,29,36H,10,13-17,19-20,33H2,1-9H3/t25-,26-,27-,29-/m0/s1.

What are the key properties of (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione?

(7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione has a molecular weight of 549.79 g/mol, XLogP of 5.63, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione is sourced from PubChem (CID 58153802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).