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

C36H49N3O6 — CID 123771206

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

[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;phenylmethanamine (PubChem CID 123771206) has the molecular formula C36H49N3O6 and a molecular weight of 619.80 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;phenylmethanamine.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;phenylmethanamine
• PubChem CID: 123771206
• Molecular Formula: C36H49N3O6
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.36
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;phenylmethanamine
• SMILES: CC1=C2C[C@@H](C)C[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.NCc1ccccc1
• InChI: InChI=1S/C29H40N2O6.C7H9N/c1-15-11-18(4)25(33)19(5)13-20(6)27(37-29(30)36)16(2)9-8-10-17(3)28(35)31-23-14-24(32)21(7)22(12-15)26(23)34;8-6-7-4-2-1-3-5-7/h8-10,13-16,18-19,25,27,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35);1-5H,6,8H2/b9-8-,17-10+,20-13+;/t15-,16-,18-,19-,25-,27+;/m0./s1
• InChIKey: JGROBRNJJBDKRS-LRMHNSHHSA-N
• XLogP: 5.21
• TPSA: 161.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;phenylmethanamine (CID 123771206) is [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;phenylmethanamine.

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

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;phenylmethanamine is CC1=C2C[C@@H](C)C[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.NCc1ccccc1.

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

The InChIKey is JGROBRNJJBDKRS-LRMHNSHHSA-N. The full InChI is InChI=1S/C29H40N2O6.C7H9N/c1-15-11-18(4)25(33)19(5)13-20(6)27(37-29(30)36)16(2)9-8-10-17(3)28(35)31-23-14-24(32)21(7)22(12-15)26(23)34;8-6-7-4-2-1-3-5-7/h8-10,13-16,18-19,25,27,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35);1-5H,6,8H2/b9-8-,17-10+,20-13+;/t15-,16-,18-,19-,25-,27+;/m0./s1.

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

[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;phenylmethanamine has a molecular weight of 619.80 g/mol, XLogP of 5.21, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;phenylmethanamine is sourced from PubChem (CID 123771206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).