(4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one

C33H64N2O6 — CID 142966701

About (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one

(4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one (PubChem CID 142966701) has the molecular formula C33H64N2O6 and a molecular weight of 584.88 g/mol. Its IUPAC name is (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one.

Molecular Properties

• Compound Name: (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one
• PubChem CID: 142966701
• Molecular Formula: C33H64N2O6
• Molecular Weight: 584.88 g/mol
• Exact Mass: 584.48
• IUPAC Name: (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one
• SMILES: [H]/N=C(/[C@H](C)CC(C)(CC)[C@@H](C[C@H](O[C@H](C)CC)C(C)C(C)=O)OC1CC(N(C)C)CC(C)O1)[C@H](C)[C@@H](O)C(O)CC
• InChI: InChI=1S/C33H64N2O6/c1-13-21(5)39-28(23(7)25(9)36)18-29(41-30-17-26(35(11)12)16-22(6)40-30)33(10,15-3)19-20(4)31(34)24(8)32(38)27(37)14-2/h20-24,26-30,32,34,37-38H,13-19H2,1-12H3/b34-31-/t20-,21-,22?,23?,24+,26?,27?,28+,29-,30?,32-,33?/m1/s1
• InChIKey: YGXKRBILHATAHB-WZWKJDLUSA-N
• XLogP: 5.86
• TPSA: 112.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.88
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one?

The IUPAC name of (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one (CID 142966701) is (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one.

What is the SMILES notation for (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one?

The canonical SMILES for (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one is [H]/N=C(/[C@H](C)CC(C)(CC)[C@@H](C[C@H](O[C@H](C)CC)C(C)C(C)=O)OC1CC(N(C)C)CC(C)O1)[C@H](C)[C@@H](O)C(O)CC.

What is the InChIKey of (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one?

The InChIKey is YGXKRBILHATAHB-WZWKJDLUSA-N. The full InChI is InChI=1S/C33H64N2O6/c1-13-21(5)39-28(23(7)25(9)36)18-29(41-30-17-26(35(11)12)16-22(6)40-30)33(10,15-3)19-20(4)31(34)24(8)32(38)27(37)14-2/h20-24,26-30,32,34,37-38H,13-19H2,1-12H3/b34-31-/t20-,21-,22?,23?,24+,26?,27?,28+,29-,30?,32-,33?/m1/s1.

What are the key properties of (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one?

(4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one has a molecular weight of 584.88 g/mol, XLogP of 5.86, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one is sourced from PubChem (CID 142966701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).