(1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one

C27H32BrNO2 — CID 10896156

IUPAC(1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one
SMILESCN(C)c1ccc([C@H]2C[C@]3(Br)[C@@]4(C)CC[C@@]3(OC4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C27H32BrNO2/c1-25-12-13-26(31-16-25)23-11-6-18-14-20(30)9-10-21(18)24(23)22(15-27(25,26)28)17-4-7-19(8-5-17)29(2)3/h4-5,7-8,14,22-23H,6,9-13,15-16H2,1-3H3/t22-,23-,25+,26-,27+/m1/s1
InChIKeyPMNKNKOLAVYXJA-AHWDIEPLSA-N
MW482.46 g/mol
LogP5.94
Rot. Bonds2

About (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one

(1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one (PubChem CID 10896156) has the molecular formula C27H32BrNO2 and a molecular weight of 482.46 g/mol. Its IUPAC name is (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one.

Molecular Properties

Compound Name(1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one
PubChem CID10896156
Molecular FormulaC27H32BrNO2
Molecular Weight482.46 g/mol
Exact Mass481.16
IUPAC Name(1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one
SMILESCN(C)c1ccc([C@H]2C[C@]3(Br)[C@@]4(C)CC[C@@]3(OC4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C27H32BrNO2/c1-25-12-13-26(31-16-25)23-11-6-18-14-20(30)9-10-21(18)24(23)22(15-27(25,26)28)17-4-7-19(8-5-17)29(2)3/h4-5,7-8,14,22-23H,6,9-13,15-16H2,1-3H3/t22-,23-,25+,26-,27+/m1/s1
InChIKeyPMNKNKOLAVYXJA-AHWDIEPLSA-N
XLogP5.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one?
The IUPAC name of (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one (CID 10896156) is (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one.
What is the SMILES notation for (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one?
The canonical SMILES for (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one is CN(C)c1ccc([C@H]2C[C@]3(Br)[C@@]4(C)CC[C@@]3(OC4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one?
The InChIKey is PMNKNKOLAVYXJA-AHWDIEPLSA-N. The full InChI is InChI=1S/C27H32BrNO2/c1-25-12-13-26(31-16-25)23-11-6-18-14-20(30)9-10-21(18)24(23)22(15-27(25,26)28)17-4-7-19(8-5-17)29(2)3/h4-5,7-8,14,22-23H,6,9-13,15-16H2,1-3H3/t22-,23-,25+,26-,27+/m1/s1.
What are the key properties of (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one?
(1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one has a molecular weight of 482.46 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one is sourced from PubChem (CID 10896156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).