(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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

C35H62N4O9 — CID 174094455

About (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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 174094455) has the molecular formula C35H62N4O9 and a molecular weight of 682.90 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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: 174094455
• Molecular Formula: C35H62N4O9
• Molecular Weight: 682.90 g/mol
• Exact Mass: 682.45
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](CN[C@H]3C[C@@H]3C)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/C35H62N4O9/c1-12-26-35(8)29(38-33(43)48-35)22(6)36-16-18(2)15-34(7,44-11)30(20(4)27(40)21(5)31(42)46-26)47-32-28(41)25(39(9)10)14-23(45-32)17-37-24-13-19(24)3/h18-26,28-30,32,36-37,41H,12-17H2,1-11H3,(H,38,43)/t18-,19+,20+,21-,22-,23+,24+,25?,26-,28?,29-,30-,32+,34-,35-/m1/s1
• InChIKey: UTERRPAFROFHBX-HGFFEKOGSA-N
• XLogP: 2.23
• TPSA: 156.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.90
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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 174094455) is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](CN[C@H]3C[C@@H]3C)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,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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 UTERRPAFROFHBX-HGFFEKOGSA-N. The full InChI is InChI=1S/C35H62N4O9/c1-12-26-35(8)29(38-33(43)48-35)22(6)36-16-18(2)15-34(7,44-11)30(20(4)27(40)21(5)31(42)46-26)47-32-28(41)25(39(9)10)14-23(45-32)17-37-24-13-19(24)3/h18-26,28-30,32,36-37,41H,12-17H2,1-11H3,(H,38,43)/t18-,19+,20+,21-,22-,23+,24+,25?,26-,28?,29-,30-,32+,34-,35-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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 682.90 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]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 174094455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).