(1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one

C20H27BrN2O4 — CID 91496196

IUPAC(1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one
SMILESCC1C=C2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)N=N[C@]4(Br)C[C@@H](C)[C@]23O)C1=O
InChIInChI=1S/C20H27BrN2O4/c1-10-5-14-18(26,16(10)25)8-12(9-24)6-13-15-17(3,4)22-23-19(15,21)7-11(2)20(13,14)27/h5-6,10-11,13,15,24,26-27H,7-9H2,1-4H3/t10?,11-,13+,15-,18-,19-,20-/m1/s1
InChIKeyOAXOVSGEMOGFLJ-PYGNQRFMSA-N
MW439.35 g/mol
LogP2.52
Rot. Bonds1

About (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one

(1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one (PubChem CID 91496196) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one.

Molecular Properties

Compound Name(1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one
PubChem CID91496196
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC Name(1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one
SMILESCC1C=C2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)N=N[C@]4(Br)C[C@@H](C)[C@]23O)C1=O
InChIInChI=1S/C20H27BrN2O4/c1-10-5-14-18(26,16(10)25)8-12(9-24)6-13-15-17(3,4)22-23-19(15,21)7-11(2)20(13,14)27/h5-6,10-11,13,15,24,26-27H,7-9H2,1-4H3/t10?,11-,13+,15-,18-,19-,20-/m1/s1
InChIKeyOAXOVSGEMOGFLJ-PYGNQRFMSA-N
XLogP2.52
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one?
The IUPAC name of (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one (CID 91496196) is (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one.
What is the SMILES notation for (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one?
The canonical SMILES for (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one is CC1C=C2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)N=N[C@]4(Br)C[C@@H](C)[C@]23O)C1=O.
What is the InChIKey of (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one?
The InChIKey is OAXOVSGEMOGFLJ-PYGNQRFMSA-N. The full InChI is InChI=1S/C20H27BrN2O4/c1-10-5-14-18(26,16(10)25)8-12(9-24)6-13-15-17(3,4)22-23-19(15,21)7-11(2)20(13,14)27/h5-6,10-11,13,15,24,26-27H,7-9H2,1-4H3/t10?,11-,13+,15-,18-,19-,20-/m1/s1.
What are the key properties of (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one?
(1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one has a molecular weight of 439.35 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,10S,11R,15S,17R)-15-bromo-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,17-tetramethyl-13,14-diazatetracyclo[8.7.0.02,6.011,15]heptadeca-2,8,13-trien-5-one is sourced from PubChem (CID 91496196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).