(1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione

C27H36BrN3O5 — CID 14283346

IUPAC(1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
SMILESCOc1cc2c(cc1Br)c1c(n2CCC(C)C)[C@H](CC(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@@H]1O
InChIInChI=1S/C27H36BrN3O5/c1-14(2)8-10-29-19-13-21(36-5)17(28)12-16(19)22-23(29)20(11-15(3)4)31-25(33)18-7-6-9-30(18)26(34)27(31,35)24(22)32/h12-15,18,20,24,32,35H,6-11H2,1-5H3/t18-,20-,24+,27+/m0/s1
InChIKeyAMZBNMNPRBOEJY-RVEVFCQESA-N
MW562.51 g/mol
LogP4.11
Rot. Bonds6

About (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione

(1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione (PubChem CID 14283346) has the molecular formula C27H36BrN3O5 and a molecular weight of 562.51 g/mol. Its IUPAC name is (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione.

Molecular Properties

Compound Name(1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
PubChem CID14283346
Molecular FormulaC27H36BrN3O5
Molecular Weight562.51 g/mol
Exact Mass561.18
IUPAC Name(1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
SMILESCOc1cc2c(cc1Br)c1c(n2CCC(C)C)[C@H](CC(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@@H]1O
InChIInChI=1S/C27H36BrN3O5/c1-14(2)8-10-29-19-13-21(36-5)17(28)12-16(19)22-23(29)20(11-15(3)4)31-25(33)18-7-6-9-30(18)26(34)27(31,35)24(22)32/h12-15,18,20,24,32,35H,6-11H2,1-5H3/t18-,20-,24+,27+/m0/s1
InChIKeyAMZBNMNPRBOEJY-RVEVFCQESA-N
XLogP4.11
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The IUPAC name of (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione (CID 14283346) is (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione.
What is the SMILES notation for (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The canonical SMILES for (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione is COc1cc2c(cc1Br)c1c(n2CCC(C)C)[C@H](CC(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@@H]1O.
What is the InChIKey of (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The InChIKey is AMZBNMNPRBOEJY-RVEVFCQESA-N. The full InChI is InChI=1S/C27H36BrN3O5/c1-14(2)8-10-29-19-13-21(36-5)17(28)12-16(19)22-23(29)20(11-15(3)4)31-25(33)18-7-6-9-30(18)26(34)27(31,35)24(22)32/h12-15,18,20,24,32,35H,6-11H2,1-5H3/t18-,20-,24+,27+/m0/s1.
What are the key properties of (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
(1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione has a molecular weight of 562.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,12S,15S)-6-bromo-1,2-dihydroxy-7-methoxy-10-(3-methylbutyl)-12-(2-methylpropyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione is sourced from PubChem (CID 14283346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).