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

C32H46N4O7 — CID 15222136

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

[(4E,6E,8S,9S,10E,12S,13R,14S,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-13-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 15222136) has the molecular formula C32H46N4O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is [(4E,6E,8S,9S,10E,12S,13R,14S,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-13-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6E,8S,9S,10E,12S,13R,14S,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-13-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 15222136
• Molecular Formula: C32H46N4O7
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.34
• IUPAC Name: [(4E,6E,8S,9S,10E,12S,13R,14S,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-13-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: C=CCN[C@H]1[C@@H](OC)C[C@H](C)CC2=C(NC)C(=O)C=C(NC(=O)/C(C)=C/C=C/[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
• InChI: InChI=1S/C32H46N4O7/c1-9-13-35-27-20(4)16-21(5)30(43-32(33)40)25(41-7)12-10-11-19(3)31(39)36-23-17-24(37)28(34-6)22(29(23)38)14-18(2)15-26(27)42-8/h9-12,16-18,20,25-27,30,34-35H,1,13-15H2,2-8H3,(H2,33,40)(H,36,39)/b12-10+,19-11+,21-16+/t18-,20+,25+,26+,27-,30+/m1/s1
• InChIKey: PXTHPOSHGUWCRC-LTVCSCKSSA-N
• XLogP: 2.76
• TPSA: 158.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(4E,6E,8S,9S,10E,12S,13R,14S,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-13-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 15222136) is [(4E,6E,8S,9S,10E,12S,13R,14S,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-13-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4E,6E,8S,9S,10E,12S,13R,14S,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-13-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is C=CCN[C@H]1[C@@H](OC)C[C@H](C)CC2=C(NC)C(=O)C=C(NC(=O)/C(C)=C/C=C/[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O.

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

The InChIKey is PXTHPOSHGUWCRC-LTVCSCKSSA-N. The full InChI is InChI=1S/C32H46N4O7/c1-9-13-35-27-20(4)16-21(5)30(43-32(33)40)25(41-7)12-10-11-19(3)31(39)36-23-17-24(37)28(34-6)22(29(23)38)14-18(2)15-26(27)42-8/h9-12,16-18,20,25-27,30,34-35H,1,13-15H2,2-8H3,(H2,33,40)(H,36,39)/b12-10+,19-11+,21-16+/t18-,20+,25+,26+,27-,30+/m1/s1.

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

[(4E,6E,8S,9S,10E,12S,13R,14S,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-13-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 598.74 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6E,8S,9S,10E,12S,13R,14S,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(methylamino)-3,20,22-trioxo-13-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 15222136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).