[(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride

C36H53ClN4O9 — CID 135626160

About [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride

[(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride (PubChem CID 135626160) has the molecular formula C36H53ClN4O9 and a molecular weight of 721.29 g/mol. Its IUPAC name is [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride.

Molecular Properties

• Compound Name: [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride
• PubChem CID: 135626160
• Molecular Formula: C36H53ClN4O9
• Molecular Weight: 721.29 g/mol
• Exact Mass: 720.35
• IUPAC Name: [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride
• SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CCN(C)C)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.Cl
• InChI: InChI=1S/C36H52N4O9.ClH/c1-10-15-38-31-25-17-21(2)18-29(47-9)34(48-30(42)14-16-40(6)7)24(5)19-23(4)33(49-36(37)45)28(46-8)13-11-12-22(3)35(44)39-26(32(25)43)20-27(31)41;/h10-13,19-21,24,28-29,33-34,38H,1,14-18H2,2-9H3,(H2,37,45)(H,39,44);1H/b13-11-,22-12+,23-19+;/t21-,24+,28-,29+,33+,34-;/m1./s1
• InChIKey: UTAHCXVRTQCBGT-CHPKIXKPSA-N
• XLogP: 3.46
• TPSA: 175.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.29
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride?

The IUPAC name of [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride (CID 135626160) is [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride.

What is the SMILES notation for [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride?

The canonical SMILES for [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride is C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CCN(C)C)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.Cl.

What is the InChIKey of [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride?

The InChIKey is UTAHCXVRTQCBGT-CHPKIXKPSA-N. The full InChI is InChI=1S/C36H52N4O9.ClH/c1-10-15-38-31-25-17-21(2)18-29(47-9)34(48-30(42)14-16-40(6)7)24(5)19-23(4)33(49-36(37)45)28(46-8)13-11-12-22(3)35(44)39-26(32(25)43)20-27(31)41;/h10-13,19-21,24,28-29,33-34,38H,1,14-18H2,2-9H3,(H2,37,45)(H,39,44);1H/b13-11-,22-12+,23-19+;/t21-,24+,28-,29+,33+,34-;/m1./s1.

What are the key properties of [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride?

[(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride has a molecular weight of 721.29 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride is sourced from PubChem (CID 135626160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).