(1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione

C29H32BrNO5 — CID 70286918

IUPAC(1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione
SMILESC[C@H]1CCC2C(C)(C)C(=O)[C@H](O)C[C@]23Oc2c(cc(Br)c4c2[C@@H](c2ccccc2O)NC4=O)C[C@]13C
InChIInChI=1S/C29H32BrNO5/c1-14-9-10-20-27(2,3)25(34)19(33)13-29(20)28(14,4)12-15-11-17(30)21-22(24(15)36-29)23(31-26(21)35)16-7-5-6-8-18(16)32/h5-8,11,14,19-20,23,32-33H,9-10,12-13H2,1-4H3,(H,31,35)/t14-,19+,20?,23+,28+,29-/m0/s1
InChIKeyZBIHGTITICRCNY-GOONEHQFSA-N
MW554.48 g/mol
LogP5.07
Rot. Bonds1

About (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione

(1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione (PubChem CID 70286918) has the molecular formula C29H32BrNO5 and a molecular weight of 554.48 g/mol. Its IUPAC name is (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione.

Molecular Properties

Compound Name(1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione
PubChem CID70286918
Molecular FormulaC29H32BrNO5
Molecular Weight554.48 g/mol
Exact Mass553.15
IUPAC Name(1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione
SMILESC[C@H]1CCC2C(C)(C)C(=O)[C@H](O)C[C@]23Oc2c(cc(Br)c4c2[C@@H](c2ccccc2O)NC4=O)C[C@]13C
InChIInChI=1S/C29H32BrNO5/c1-14-9-10-20-27(2,3)25(34)19(33)13-29(20)28(14,4)12-15-11-17(30)21-22(24(15)36-29)23(31-26(21)35)16-7-5-6-8-18(16)32/h5-8,11,14,19-20,23,32-33H,9-10,12-13H2,1-4H3,(H,31,35)/t14-,19+,20?,23+,28+,29-/m0/s1
InChIKeyZBIHGTITICRCNY-GOONEHQFSA-N
XLogP5.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione?
The IUPAC name of (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione (CID 70286918) is (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione.
What is the SMILES notation for (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione?
The canonical SMILES for (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione is C[C@H]1CCC2C(C)(C)C(=O)[C@H](O)C[C@]23Oc2c(cc(Br)c4c2[C@@H](c2ccccc2O)NC4=O)C[C@]13C.
What is the InChIKey of (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione?
The InChIKey is ZBIHGTITICRCNY-GOONEHQFSA-N. The full InChI is InChI=1S/C29H32BrNO5/c1-14-9-10-20-27(2,3)25(34)19(33)13-29(20)28(14,4)12-15-11-17(30)21-22(24(15)36-29)23(31-26(21)35)16-7-5-6-8-18(16)32/h5-8,11,14,19-20,23,32-33H,9-10,12-13H2,1-4H3,(H,31,35)/t14-,19+,20?,23+,28+,29-/m0/s1.
What are the key properties of (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione?
(1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione has a molecular weight of 554.48 g/mol, XLogP of 5.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13R,14S,20R)-9-bromo-20-hydroxy-5-(2-hydroxyphenyl)-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione is sourced from PubChem (CID 70286918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).