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

C31H45N3O9 — CID 23327602

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

[(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[(2R)-1-hydroxypropan-2-yl]amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 23327602) has the molecular formula C31H45N3O9 and a molecular weight of 603.71 g/mol. Its IUPAC name is [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[(2R)-1-hydroxypropan-2-yl]amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[(2R)-1-hydroxypropan-2-yl]amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 23327602
• Molecular Formula: C31H45N3O9
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.32
• IUPAC Name: [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[(2R)-1-hydroxypropan-2-yl]amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(N[C@H](C)CO)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C31H45N3O9/c1-16-11-21-26(33-20(5)15-35)23(36)14-22(28(21)38)34-30(39)17(2)9-8-10-24(41-6)29(43-31(32)40)19(4)13-18(3)27(37)25(12-16)42-7/h8-10,13-14,16,18,20,24-25,27,29,33,35,37H,11-12,15H2,1-7H3,(H2,32,40)(H,34,39)/b10-8+,17-9-,19-13+/t16-,18+,20-,24+,25+,27-,29+/m1/s1
• InChIKey: ZOQLVXVUGCZYIA-QEHVGRJRSA-N
• XLogP: 1.73
• TPSA: 186.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[(2R)-1-hydroxypropan-2-yl]amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 23327602) is [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[(2R)-1-hydroxypropan-2-yl]amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[(2R)-1-hydroxypropan-2-yl]amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(N[C@H](C)CO)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.

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

The InChIKey is ZOQLVXVUGCZYIA-QEHVGRJRSA-N. The full InChI is InChI=1S/C31H45N3O9/c1-16-11-21-26(33-20(5)15-35)23(36)14-22(28(21)38)34-30(39)17(2)9-8-10-24(41-6)29(43-31(32)40)19(4)13-18(3)27(37)25(12-16)42-7/h8-10,13-14,16,18,20,24-25,27,29,33,35,37H,11-12,15H2,1-7H3,(H2,32,40)(H,34,39)/b10-8+,17-9-,19-13+/t16-,18+,20-,24+,25+,27-,29+/m1/s1.

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

[(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[(2R)-1-hydroxypropan-2-yl]amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 603.71 g/mol, XLogP of 1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[(2R)-1-hydroxypropan-2-yl]amino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 23327602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).