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

C33H60N4O9 — CID 147230795

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

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 147230795) has the molecular formula C33H60N4O9 and a molecular weight of 656.86 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-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,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 147230795
• Molecular Formula: C33H60N4O9
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.44
• IUPAC Name: (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)CC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H]([C@H](C)N(C)C)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/C33H60N4O9/c1-13-25-33(7)28(35-31(41)46-33)20(4)34-17-18(2)16-32(6,42-12)29(19(3)23(38)15-26(39)44-25)45-30-27(40)22(37(10)11)14-24(43-30)21(5)36(8)9/h18-22,24-25,27-30,34,40H,13-17H2,1-12H3,(H,35,41)/t18-,19+,20-,21+,22?,24+,25-,27-,28-,29-,30+,32-,33-/m1/s1
• InChIKey: CIWLHCQWFSUBMR-VZULJIIMSA-N
• XLogP: 1.93
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
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,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-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,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 147230795) is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-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,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-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,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)CC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H]([C@H](C)N(C)C)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)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is CIWLHCQWFSUBMR-VZULJIIMSA-N. The full InChI is InChI=1S/C33H60N4O9/c1-13-25-33(7)28(35-31(41)46-33)20(4)34-17-18(2)16-32(6,42-12)29(19(3)23(38)15-26(39)44-25)45-30-27(40)22(37(10)11)14-24(43-30)21(5)36(8)9/h18-22,24-25,27-30,34,40H,13-17H2,1-12H3,(H,35,41)/t18-,19+,20-,21+,22?,24+,25-,27-,28-,29-,30+,32-,33-/m1/s1.

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

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 656.86 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,6S)-4-(dimethylamino)-6-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 147230795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).