(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione

C32H60N4O9 — CID 170059348

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

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione (PubChem CID 170059348) has the molecular formula C32H60N4O9 and a molecular weight of 644.85 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione
• PubChem CID: 170059348
• Molecular Formula: C32H60N4O9
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.44
• IUPAC Name: (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C(C)N)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(O)O[C@@]21C
• InChI: InChI=1S/C32H60N4O9/c1-12-23-32(8)26(35-30(40)45-32)20(6)34-15-16(2)14-31(7,41-11)27(17(3)24(37)18(4)28(39)43-23)44-29-25(38)21(36(9)10)13-22(42-29)19(5)33/h16-23,25-27,29-30,34-35,38,40H,12-15,33H2,1-11H3/t16-,17+,18?,19?,20-,21?,22+,23-,25-,26-,27-,29+,30?,31-,32-/m1/s1
• InChIKey: LSEGJLGDUZRACM-PABGPPNASA-N
• XLogP: 0.73
• TPSA: 174.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione?

The IUPAC name of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione (CID 170059348) is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione.

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

The canonical SMILES for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C(C)N)CC(N(C)C)[C@H]2O)[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,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione?

The InChIKey is LSEGJLGDUZRACM-PABGPPNASA-N. The full InChI is InChI=1S/C32H60N4O9/c1-12-23-32(8)26(35-30(40)45-32)20(6)34-15-16(2)14-31(7,41-11)27(17(3)24(37)18(4)28(39)43-23)44-29-25(38)21(36(9)10)13-22(42-29)19(5)33/h16-23,25-27,29-30,34-35,38,40H,12-15,33H2,1-11H3/t16-,17+,18?,19?,20-,21?,22+,23-,25-,26-,27-,29+,30?,31-,32-/m1/s1.

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

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione has a molecular weight of 644.85 g/mol, XLogP of 0.73, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-6-(1-aminoethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-17-hydroxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6-dione is sourced from PubChem (CID 170059348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).