(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C42H64N6O9 — CID 165163257

About (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 165163257) has the molecular formula C42H64N6O9 and a molecular weight of 797.01 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 165163257
• Molecular Formula: C42H64N6O9
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.47
• IUPAC Name: (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNCc3cccc(-c4cncnc4)c3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C42H64N6O9/c1-11-33-42(7)36(47-40(52)57-42)27(5)46-18-24(2)17-41(6,53-10)37(25(3)34(49)26(4)38(51)55-33)56-39-35(50)32(48(8)9)16-31(54-39)22-43-19-28-13-12-14-29(15-28)30-20-44-23-45-21-30/h12-15,20-21,23-27,31-33,35-37,39,43,46,50H,11,16-19,22H2,1-10H3,(H,47,52)/t24-,25+,26?,27-,31?,32?,33-,35?,36-,37-,39+,41-,42-/m1/s1
• InChIKey: OFIOCPGPOHLHJK-MIGFMALWSA-N
• XLogP: 3.48
• TPSA: 182.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 165163257) is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNCc3cccc(-c4cncnc4)c3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is OFIOCPGPOHLHJK-MIGFMALWSA-N. The full InChI is InChI=1S/C42H64N6O9/c1-11-33-42(7)36(47-40(52)57-42)27(5)46-18-24(2)17-41(6,53-10)37(25(3)34(49)26(4)38(51)55-33)56-39-35(50)32(48(8)9)16-31(54-39)22-43-19-28-13-12-14-29(15-28)30-20-44-23-45-21-30/h12-15,20-21,23-27,31-33,35-37,39,43,46,50H,11,16-19,22H2,1-10H3,(H,47,52)/t24-,25+,26?,27-,31?,32?,33-,35?,36-,37-,39+,41-,42-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 797.01 g/mol, XLogP of 3.48, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 165163257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).