(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C35H61N3O8 — CID 157176740

About (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 157176740) has the molecular formula C35H61N3O8 and a molecular weight of 651.89 g/mol. Its IUPAC name is (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 157176740
• Molecular Formula: C35H61N3O8
• Molecular Weight: 651.89 g/mol
• Exact Mass: 651.45
• IUPAC Name: (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: C=CCO[C@]1(C)C[C@@H](C)CN(C)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)C(C)C(=O)[C@H](C)C1O[C@@H]1OC(C)CC(N(C)C)C1C
• InChI: InChI=1S/C35H61N3O8/c1-14-16-42-34(9)18-20(3)19-38(13)25(8)29-35(10,46-33(41)36-29)27(15-2)44-31(40)24(7)28(39)23(6)30(34)45-32-22(5)26(37(11)12)17-21(4)43-32/h14,20-27,29-30,32H,1,15-19H2,2-13H3,(H,36,41)/t20-,21?,22?,23+,24?,25-,26?,27-,29-,30?,32+,34-,35-/m1/s1
• InChIKey: SOVBXLMFVNIARD-ZYSZVURESA-N
• XLogP: 4.42
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.89
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 157176740) is (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is C=CCO[C@]1(C)C[C@@H](C)CN(C)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)C(C)C(=O)[C@H](C)C1O[C@@H]1OC(C)CC(N(C)C)C1C.

What is the InChIKey of (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is SOVBXLMFVNIARD-ZYSZVURESA-N. The full InChI is InChI=1S/C35H61N3O8/c1-14-16-42-34(9)18-20(3)19-38(13)25(8)29-35(10,46-33(41)36-29)27(15-2)44-31(40)24(7)28(39)23(6)30(34)45-32-22(5)26(37(11)12)17-21(4)43-32/h14,20-27,29-30,32H,1,15-19H2,2-13H3,(H,36,41)/t20-,21?,22?,23+,24?,25-,26?,27-,29-,30?,32+,34-,35-/m1/s1.

What are the key properties of (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 651.89 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 157176740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).