benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate

C33H30N4O6 — CID 59187580

About benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate

benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate (PubChem CID 59187580) has the molecular formula C33H30N4O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate
• PubChem CID: 59187580
• Molecular Formula: C33H30N4O6
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.22
• IUPAC Name: benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc1nc2C=O
• InChI: InChI=1S/C33H30N4O6/c1-18(2)27-30-34-25(16-38)28(43-30)33-21-10-6-7-11-23(21)35-31(33)42-26-13-12-20(14-22(26)33)15-24(29(39)37-27)36-32(40)41-17-19-8-4-3-5-9-19/h3-14,16,18,24,27,31,35H,15,17H2,1-2H3,(H,36,40)(H,37,39)/t24-,27-,31-,33?/m0/s1
• InChIKey: FTOSZQGSELCWTG-GQHRAYAUSA-N
• XLogP: 4.63
• TPSA: 131.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate?

The IUPAC name of benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate (CID 59187580) is benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate.

What is the SMILES notation for benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate?

The canonical SMILES for benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc1nc2C=O.

What is the InChIKey of benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate?

The InChIKey is FTOSZQGSELCWTG-GQHRAYAUSA-N. The full InChI is InChI=1S/C33H30N4O6/c1-18(2)27-30-34-25(16-38)28(43-30)33-21-10-6-7-11-23(21)35-31(33)42-26-13-12-20(14-22(26)33)15-24(29(39)37-27)36-32(40)41-17-19-8-4-3-5-9-19/h3-14,16,18,24,27,31,35H,15,17H2,1-2H3,(H,36,40)(H,37,39)/t24-,27-,31-,33?/m0/s1.

What are the key properties of benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate?

benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate has a molecular weight of 578.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate is sourced from PubChem (CID 59187580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).