[(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] 4-(dimethylamino)butanoate;hydrochloride

C37H55ClN4O9 — CID 135601034

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] 4-(dimethylamino)butanoate;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] 4-(dimethylamino)butanoate;hydrochloride (PubChem CID 135601034) has the molecular formula C37H55ClN4O9 and a molecular weight of 735.32 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] 4-(dimethylamino)butanoate;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] 4-(dimethylamino)butanoate;hydrochloride
• PubChem CID: 135601034
• Molecular Formula: C37H55ClN4O9
• Molecular Weight: 735.32 g/mol
• Exact Mass: 734.37
• 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] 4-(dimethylamino)butanoate;hydrochloride
• SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CCCN(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/C37H54N4O9.ClH/c1-10-16-39-32-26-18-22(2)19-30(48-9)35(49-31(43)15-12-17-41(6)7)25(5)20-24(4)34(50-37(38)46)29(47-8)14-11-13-23(3)36(45)40-27(33(26)44)21-28(32)42;/h10-11,13-14,20-22,25,29-30,34-35,39H,1,12,15-19H2,2-9H3,(H2,38,46)(H,40,45);1H/b14-11-,23-13+,24-20+;/t22-,25+,29-,30+,34+,35-;/m1./s1
• InChIKey: FHCZAFGHXVBKPO-XOJTVLOYSA-N
• XLogP: 3.85
• TPSA: 175.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.32
LogP ≤ 5	3.85
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] 4-(dimethylamino)butanoate;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] 4-(dimethylamino)butanoate;hydrochloride (CID 135601034) 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] 4-(dimethylamino)butanoate;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] 4-(dimethylamino)butanoate;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] 4-(dimethylamino)butanoate;hydrochloride is C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CCCN(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] 4-(dimethylamino)butanoate;hydrochloride?

The InChIKey is FHCZAFGHXVBKPO-XOJTVLOYSA-N. The full InChI is InChI=1S/C37H54N4O9.ClH/c1-10-16-39-32-26-18-22(2)19-30(48-9)35(49-31(43)15-12-17-41(6)7)25(5)20-24(4)34(50-37(38)46)29(47-8)14-11-13-23(3)36(45)40-27(33(26)44)21-28(32)42;/h10-11,13-14,20-22,25,29-30,34-35,39H,1,12,15-19H2,2-9H3,(H2,38,46)(H,40,45);1H/b14-11-,23-13+,24-20+;/t22-,25+,29-,30+,34+,35-;/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] 4-(dimethylamino)butanoate;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] 4-(dimethylamino)butanoate;hydrochloride has a molecular weight of 735.32 g/mol, XLogP of 3.85, 11 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] 4-(dimethylamino)butanoate;hydrochloride is sourced from PubChem (CID 135601034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).