[(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

C28H42N2O7 — CID 24861386

About [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

[(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (PubChem CID 24861386) has the molecular formula C28H42N2O7 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• PubChem CID: 24861386
• Molecular Formula: C28H42N2O7
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.30
• IUPAC Name: [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1C[C@H](C)[C@@H](O)c2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
• InChI: InChI=1S/C28H42N2O7/c1-15-8-7-9-16(2)27(34)30-21-12-20(13-22(31)14-21)24(32)18(4)11-23(36-6)25(33)17(3)10-19(5)26(15)37-28(29)35/h9-10,12-15,17-18,23-26,31-33H,7-8,11H2,1-6H3,(H2,29,35)(H,30,34)/b16-9+,19-10+/t15-,17-,18-,23-,24+,25+,26+/m0/s1
• InChIKey: LBNWXNLPJPGKSU-FHCPNLCOSA-N
• XLogP: 4.19
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (CID 24861386) is [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is CO[C@H]1C[C@H](C)[C@@H](O)c2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O.

What is the InChIKey of [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The InChIKey is LBNWXNLPJPGKSU-FHCPNLCOSA-N. The full InChI is InChI=1S/C28H42N2O7/c1-15-8-7-9-16(2)27(34)30-21-12-20(13-22(31)14-21)24(32)18(4)11-23(36-6)25(33)17(3)10-19(5)26(15)37-28(29)35/h9-10,12-15,17-18,23-26,31-33H,7-8,11H2,1-6H3,(H2,29,35)(H,30,34)/b16-9+,19-10+/t15-,17-,18-,23-,24+,25+,26+/m0/s1.

What are the key properties of [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

[(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate has a molecular weight of 518.65 g/mol, XLogP of 4.19, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is sourced from PubChem (CID 24861386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).