(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione

C32H35BrN2O5 — CID 53349049

IUPAC(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O
InChIInChI=1S/C32H35BrN2O5/c1-16-6-5-7-22-29-31(4,40-29)18(3)27-24(13-19-15-34-23-9-8-20(33)14-21(19)23)35-30(39)32(22,27)26(37)11-10-25(36)28(38)17(2)12-16/h5,7-12,14-16,18,22,24,27-29,34,38H,6,13H2,1-4H3,(H,35,39)/b7-5+,11-10+,17-12+/t16-,18-,22-,24-,27-,28+,29-,31+,32+/m0/s1
InChIKeyDZCMFODLKRUXRN-YRAPFLAZSA-N
MW607.55 g/mol
LogP4.59
Rot. Bonds2

About (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione

(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione (PubChem CID 53349049) has the molecular formula C32H35BrN2O5 and a molecular weight of 607.55 g/mol. Its IUPAC name is (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione.

Molecular Properties

Compound Name(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
PubChem CID53349049
Molecular FormulaC32H35BrN2O5
Molecular Weight607.55 g/mol
Exact Mass606.17
IUPAC Name(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O
InChIInChI=1S/C32H35BrN2O5/c1-16-6-5-7-22-29-31(4,40-29)18(3)27-24(13-19-15-34-23-9-8-20(33)14-21(19)23)35-30(39)32(22,27)26(37)11-10-25(36)28(38)17(2)12-16/h5,7-12,14-16,18,22,24,27-29,34,38H,6,13H2,1-4H3,(H,35,39)/b7-5+,11-10+,17-12+/t16-,18-,22-,24-,27-,28+,29-,31+,32+/m0/s1
InChIKeyDZCMFODLKRUXRN-YRAPFLAZSA-N
XLogP4.59
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.55
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione?
The IUPAC name of (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione (CID 53349049) is (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione.
What is the SMILES notation for (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione?
The canonical SMILES for (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione is C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O.
What is the InChIKey of (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione?
The InChIKey is DZCMFODLKRUXRN-YRAPFLAZSA-N. The full InChI is InChI=1S/C32H35BrN2O5/c1-16-6-5-7-22-29-31(4,40-29)18(3)27-24(13-19-15-34-23-9-8-20(33)14-21(19)23)35-30(39)32(22,27)26(37)11-10-25(36)28(38)17(2)12-16/h5,7-12,14-16,18,22,24,27-29,34,38H,6,13H2,1-4H3,(H,35,39)/b7-5+,11-10+,17-12+/t16-,18-,22-,24-,27-,28+,29-,31+,32+/m0/s1.
What are the key properties of (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione?
(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione has a molecular weight of 607.55 g/mol, XLogP of 4.59, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione is sourced from PubChem (CID 53349049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).