(1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione

C28H33BrN2O7 — CID 91297257

About (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione

(1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione (PubChem CID 91297257) has the molecular formula C28H33BrN2O7 and a molecular weight of 589.48 g/mol. Its IUPAC name is (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione.

Molecular Properties

• Compound Name: (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
• PubChem CID: 91297257
• Molecular Formula: C28H33BrN2O7
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.15
• IUPAC Name: (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
• SMILES: CC[C@H]1c2c(OC)c(OC)c(C)c(OC)c2C(=O)C2[C@H]3c4c(O)c(OC)c(C)c(Br)c4C[C@@H](C(=O)N21)N3C
• InChI: InChI=1S/C28H33BrN2O7/c1-9-14-17-18(24(35-5)12(3)26(37-7)27(17)38-8)22(32)21-20-16-13(10-15(30(20)4)28(34)31(14)21)19(29)11(2)25(36-6)23(16)33/h14-15,20-21,33H,9-10H2,1-8H3/t14-,15-,20+,21?/m0/s1
• InChIKey: ANYHLEHBOFUENN-MDOOXIRGSA-N
• XLogP: 4.26
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione?

The IUPAC name of (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione (CID 91297257) is (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione.

What is the SMILES notation for (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione?

The canonical SMILES for (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione is CC[C@H]1c2c(OC)c(OC)c(C)c(OC)c2C(=O)C2[C@H]3c4c(O)c(OC)c(C)c(Br)c4C[C@@H](C(=O)N21)N3C.

What is the InChIKey of (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione?

The InChIKey is ANYHLEHBOFUENN-MDOOXIRGSA-N. The full InChI is InChI=1S/C28H33BrN2O7/c1-9-14-17-18(24(35-5)12(3)26(37-7)27(17)38-8)22(32)21-20-16-13(10-15(30(20)4)28(34)31(14)21)19(29)11(2)25(36-6)23(16)33/h14-15,20-21,33H,9-10H2,1-8H3/t14-,15-,20+,21?/m0/s1.

What are the key properties of (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione?

(1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione has a molecular weight of 589.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione is sourced from PubChem (CID 91297257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).