[(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate

C39H68N4O8 — CID 174068148

About [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate

[(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate (PubChem CID 174068148) has the molecular formula C39H68N4O8 and a molecular weight of 720.99 g/mol. Its IUPAC name is [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate.

Molecular Properties

• Compound Name: [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate
• PubChem CID: 174068148
• Molecular Formula: C39H68N4O8
• Molecular Weight: 720.99 g/mol
• Exact Mass: 720.50
• IUPAC Name: [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](OC2OC(CNC3CC3)CC(N(C)C)C2O)[C@@]2(C)CC/C=C\CC[C@H]([C@@H](C)NC[C@H](C)C2)[C@@]1(C)OC(N)=O
• InChI: InChI=1S/C39H68N4O8/c1-10-31-39(7,51-37(40)47)29-15-13-11-12-14-18-38(6,20-23(2)21-41-26(29)5)34(24(3)32(44)25(4)35(46)49-31)50-36-33(45)30(43(8)9)19-28(48-36)22-42-27-16-17-27/h11-12,23-31,33-34,36,41-42,45H,10,13-22H2,1-9H3,(H2,40,47)/b12-11-/t23-,24+,25-,26-,28?,29-,30?,31+,33?,34+,36?,38+,39-/m1/s1
• InChIKey: CNZMMUPZYLSBEB-NXCSABTBSA-N
• XLogP: 4.32
• TPSA: 161.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.99
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate?

The IUPAC name of [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate (CID 174068148) is [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate.

What is the SMILES notation for [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate?

The canonical SMILES for [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](OC2OC(CNC3CC3)CC(N(C)C)C2O)[C@@]2(C)CC/C=C\CC[C@H]([C@@H](C)NC[C@H](C)C2)[C@@]1(C)OC(N)=O.

What is the InChIKey of [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate?

The InChIKey is CNZMMUPZYLSBEB-NXCSABTBSA-N. The full InChI is InChI=1S/C39H68N4O8/c1-10-31-39(7,51-37(40)47)29-15-13-11-12-14-18-38(6,20-23(2)21-41-26(29)5)34(24(3)32(44)25(4)35(46)49-31)50-36-33(45)30(43(8)9)19-28(48-36)22-42-27-16-17-27/h11-12,23-31,33-34,36,41-42,45H,10,13-22H2,1-9H3,(H2,40,47)/b12-11-/t23-,24+,25-,26-,28?,29-,30?,31+,33?,34+,36?,38+,39-/m1/s1.

What are the key properties of [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate?

[(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate has a molecular weight of 720.99 g/mol, XLogP of 4.32, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate is sourced from PubChem (CID 174068148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).